A series of penta-1,4-dien-3-one containing a H-phosphonate scaffold were designed and synthesized. The structures of all title compounds were determined by 1H-NMR, 13C-NMR, 31P-NMR, and HRMS. Bioassay results showed that several of the title compounds exhibited remarkable antibacterial and antiviral activities. Among these, compounds 3c and 3o exhibited substantial antibacterial activities against Xanthomonas oryzae pv. Oryzae (Xoo) and Xanthomonas axonopodis pv. citri (Xac). In addition, compounds 3c, 3f, and 3r showed remarkable curative activities against tobacco mosaic virus (TMV), with 50% effective concentration (EC50) values of 290.0, 234.0, and 373.6 μg/mL, respectively. These were superior to that of ningnanmycin (386.2 μg/mL). Compound 3r exhibited comparative protective activity against TMV, with an EC50 value of 291.1 μg/mL, which was better than that of ningnanmycin (297.1 μg/mL). Notably, the solubility of all title compounds improved relative to the lead compound curcumin. These results suggest that penta-1,4-dien-3-one containing a H-phosphonate scaffold may be considered as an activator for antibacterial and antiviral agents.

As novel materials for carbon capture, phase change solvents can separate into two immiscible phases during the CO2 capturing procedure under a certain temperature. The solvent systems can significantly decrease the energy consumption since the solvents can be regenerated by only heating the rich-CO2 phase. In this work, amino acid ionic liquids (AAILs) were synthesized using quaternary ammonium salts and amino acids as raw materials, and the aqueous solutions were prepared as novel liquid-solid phase change solvents. The results showed that the solvents had excellent CO2 absorption capacity, and the AAILs functionalized by glycine and tryptophan exhibited significant phase change properties. The mechanism of phase-change of the solvent were mainly due to the lower solubility of the product after reaction between AAILs and CO2. The solvent with tryptophan as anion could be regenerated by only heating the CO2-riched solid phase, which might significantly decrease energy consumption of regeneration. And the absorbent could be reused with the regenerated absorption ratio up to 79%. The solvent system has great potential in industrial application due to the easy operation process and efficient recycling ability.

Litsea cubeba, an important medicinal plant, is widely used as traditional Chinese medicine and spice. Using cytotoxicity-guided fractionation, nine new lignans (1-9) and eleven known analogues (10-19) were obtained from the EtOH extract of the twigs of L. cubeba. Their structures were assigned by extensive 1D and 2D NMR experiments, and the absolute configurations were resolved by specific rotation and a combination of experimental and theoretically calculated electronic circular dichroism (ECD) spectra. In the cytotoxicity assay, 7',9-epoxylignans with feruloyl or cinnamoyl group (7-9, 13 and 14) were selectively cytotoxic against NCI-H1650 cell line, while the dibenzylbutyrolactone lignans (17-19) exerted cytotoxicities against HCT-116 and A2780 cell lines. The results highlighted the structure-activity relationship importance of a feruloyl or a cinnamoyl moiety at C-9′ or/and C-7 ketone in 7',9-epoxylignans. Furthermore, compound 11 was moderate active toward protein tyrosine phosphatase 1B (PTP1B) with an IC50 value of 13.5 μM, and compounds 4-6, 11 and 12 displayed inhibitions against LPS-induced NO production in RAW264.7 macrophages, with IC50 values of 46.8, 50.1, 58.6, 47.5, and 66.5 μM, respectively.

Reversible protonic ceramic cells (rPCCs) combine two different operation regimes, fuel cell and electrolysis cell modes, which allow reversible chemical-to-electrical energy conversion at reduced temperatures with high efficiency and performance. Here we present novel technological and materials science approaches, enabling a rPCC with symmetrical functional electrodes to be prepared using a single sintering step. The response of the cell fabricated on the basis of P–N–BCZD|BCZD|PBN–BCZD (where BCZD = BaCe_0.5Zr_0.3Dy_0.2O_3–δ, PBN = Pr_1.9Ba_0.1NiO_4+δ, P = Pr₂O₃, N = Ni) is studied at different temperatures and water vapor partial pressures (pH₂O) by means of volt-ampere measurements, electrochemical impedance spectroscopy and distribution of relaxation times analyses. The obtained results demonstrate that symmetrical electrodes exhibit classical mixed-ionic/electronic conducting behavior with no hydration capability at 750 °C; therefore, increasing the pH₂O values in both reducing and oxidizing atmospheres leads to some deterioration of their electrochemical activity. At the same time, the electrolytic properties of the BCZD membrane are improved, positively affecting the rPCC’s efficiency. The electrolysis cell mode of the rPCC is found to be more appropriate than the fuel cell mode under highly humidified atmospheres, since its improved performance is determined by the ohmic resistance, which decreases with pH₂O increasing.

Techniques of stripping voltammetry (SV) determination of silver and gold in pyrites and carbonaceous matter were developed. The problem of quantitative transfer of the sample into the solution was solved. For this purpose, the ore matrix of carbonaceous shales was decomposed by mineral acids in autoclaves at high pressures. The element to be determined from the sample matrix was separated by extraction. Ag(I) ions from the solutions were extracted in the form of dithizonate complex in CCl₄. Au(III) ions were extracted by diethyl ether. The extracts were decomposed thermally. The dry residue was dissolved in the background electrolyte, and the element was determined by the SV method. The graphite electrode (GE) impregnated with polyethylene was used as a working electrode in SV–determination of silver. SV–determination of gold was carried out using GE modified by bismuth. The limits of detection (LOD) of Ag(I) and Au(III) contents were equal to 0.016 mg L^-1 and 0.0086 mg L^-1, respectively. The results of SV-determination of gold and silver in standard samples, pyrites and carbonaceous shales were presented. The silver content in the pyrite was 13.6 g t^-1, in carbon shale—0.34 g t^-1. The concentration of gold in the pyrite ore zone "Kirovsko–Kryklinskaya" was 1.15 g t^-1; in carbonaceous shales—2.66 g t^-1. The obtained data were consistent with the data of atomic emission spectroscopy (AES) and inductively coupled plasma mass spectrometry (ICP—MS). The error of determination of elements by stripping voltammetry was calculated when determining the silver content of 10...6 g t^-1 in pyrite and carbonaceous material, which was less than 12%, and when determining the gold content of 1...3 g t^{- 1} in pyrite and carbonaceous matter, which was less than 23%.

Chitosan decorated copper nanoparticles (CS/CuNPs) catalysts were synthesized via reduction methods utilizing green protocol. The CS/CuNPs hybrid catalysts were tested for the synthesis of quinoline derivatives utilizing one-pot multicomponent reaction (MCR) under ultrasonic irradiation. The best catalyst (CS/CuNPs) that provided good conversion reaction yield and high turnover frequency (TOF) was characterized using Fourier transform infrared (FTIR), Thermogravimetric analyses (TGA), X-ray diffraction (XRD), , scanning electron microscopy (SEM), transmission electron microscope (TEM) and X-ray photoelectron spectroscopy (XPS) techniques. Generalization of the scope of the proposed catalytic process was studied using different aldehydes. Excellent products yield and high TOF in even shorter reaction time (~5 min) was attained. Recyclability performance of the catalyst over five times re-use without detectable loss in product yield was recorded. The current method is green process utilizing environmentally benign catalyst and considered to be promising sustainable protocol for the synthesis of fine chemicals.

Potato is a starchy, tuberous crop from the perennial Solanum tuberosum having high nutritional values. This paper is the first analytical approach to quantify Pt and Rh in vegetal food. In this study a total of 38 different potatoes samples produced in Europe and one in Australia were investigated. Determinations of Pt and Rh in potatoes samples were carried out by Differential Pulse Voltammetry (DPV/a) for platinum and by Adsorptive Stripping Voltammetry (AdSV) for Rh using standard addition procedure. Because no certified reference potatoes containing platinum and rhodium are available, we used addition standard method. The quantification limits for Pt and Rh are 0.007 and 0.0008 μg Kg−1 respectively. Considering all the potatoes samples, concentrations of Pt and Rh vary in the ranges from 0.007 to 109 μg Kg−1 (sample n° 6 potatoes grown in Sicily) and from 0.0008 to 0.030 μg Kg−1 (sample n°23 of potatoes grown in Emilia Romagna) respectively. For both metals, in many cases the concentrations fall near the quantification limit. In all the samples, platinum is always more abundant than rhodium and their ratio meanly is 14500, which is much greater than that of the earth's crust (about 100).

This study investigated dry reforming of methane with combined catalysts supported on γ-Al2O3 support doped with 3.0 wt. % TiO2. The physicochemical properties of all the catalysts were determined by inductively-coupled plasma/mass spectrometry metal analysis, nitrogen physisorption, X-ray diffraction, temperature programmed reduction/desorption, thermogravimetric analysis, and scanning electron microscopy. The addition of CeO2 and MgO to Ni strengthened the interaction between the Ni and the support. The catalytic activity results indicated that the CeO2 and MgO addition to Ni did not do much in retarding carbon deposition, but they improved the activity of the catalysts. Among the tested catalysts, it was found that the catalyst with the composition of 5.0 wt % NiO-10.0 wt % CeO2/3.0 wt %TiO2-γ-Al2O3 resulted in the highest CH4 and CO2 conversion with H2/CO mole ratio close to unity. The optimum reaction conditions in terms of reactant conversion and H2/CO mole ratio were achieved by varying space velocity and CO2/CH4 mole ratio.

Chlorotoxin (CTX) is a 36–amino acid peptide with 8 Cys residues that forms four Cys-Cys bonds. It has high affinity for the glioma-specific chloride channel and matrix metalloprotease-2. Structural and binding properties of CTX analogs with various Cys residue substitutions with L-a-aminobutyric acid (Abu) have been previously reported. Using 4.2 ìs molecular dynamics, we compared the conformational and essential space sampling of CTX and analogs [Abu/Ser^2,19]CTX, [Abu/Ser^5,28]CTX, [Abu/Ser^16,33]CTX, [Abu/Ser^20,35]CTX, and [Abu/Ser^{2,5,16,19,20,28,33,35}]CTX. The native and substituted peptides maintained a high degree of a-helix propensity from residues 8 through 21, with the exception of [Ser^5,28]CTX and [Abu^16,33]CTX. In agreement with previous circular dichroism spectropolarimetry results, the C-terminal b-sheet content varied less from residues 25 through 29 and 32 through 36 and was well conserved in all analogs, except: [Abu^16,33]CTX, [Ser^20,35]CTX, [Abu^{2,5,16,19,20,28,33,35}]CTX, and [Ser^{2,5,16,19,20,28,33,35}]CTX. The Cys¹⁶-Cys³³ and Cys²⁰-Cys³⁵ Cys-Cys bonds appear to be required to maintain the ab-motif of CTX. Their selective substitution with Ser^16,33 however, may mitigate the destabilizing effect of Cys¹⁶-Cys³³ substitution by the formation of an inter residue H-bond from OgH of Ser¹⁶ to OgH of Ser³³ bridged by a water molecule. All peptides shared considerable sampled conformational space, which explains the retained receptor binding of the nonnative analogs.

Information is the currency of life, but the origin of prebiotic information remains a mystery. We propose transitional pathways from the cosmic building blocks of life to the complex prebiotic organic chemistry that led to the origin of information systems. The prebiotic information system, specifically the genetic code, is segregated, linear, and digital and probably appeared during biogenesis four billion years ago. In the peptide/RNA world, lipid membranes randomly encapsulated amino acids, RNA, and protein molecules, drawn from the prebiotic soup, to initiate a molecular symbiosis inside the protocells. This endosymbiosis led to the hierarchical emergence of several requisite components of the translation machine: tRNAs, aaRS, mRNAs, and ribosomes. When assembled in the right order, the translation machine created biosynthetic polypeptides, a process that transferred information from mRNAs to proteins. This was the beginning of the prebiotic information age. The molecular attraction between tRNA and amino acids led to different stages of the translation machines and the genetic code. tRNA is an ancient molecule that designed and built mRNA for storing the information of its cognate amino acid. Each mRNA strand became the storage device for the genetic information that encoded the amino acid sequences in triplet nucleotides. As information appeared in the digital languages of the codon within mRNA, and the genetic code for protein synthesis evolved, the prebiotic chemistry then became more organized and directional. The origin of the genetic code is enigmatic; herein we propose an evolutionary explanation: the demand for a wide range of specific enzymes in the peptide/RNA world was the main selective pressure for the origin of information-directed protein synthesis. We review three main concepts on the origin and evolution of the genetic code: the stereochemical theory, the coevolution theory, and the adaptive theory. These three theories are compatible with our coevolution model of the translation machines and the genetic code. We suggest biosynthetic pathways as the origin of the specific translation machines which provided the framework for the origin of the genetic code. During translation, the genetic code developed in three stages coincident with the refinement of the translation machines: GNC code developed by the pre-tRNA/pre-aaRS /pre-mRNA machine, SNS code by the tRNA/aaRS/mRNA machine, and finally the universal genetic code by the tRNA/aaRS/mRNA/ribosome machine. Our hypothesis provides the logical and incremental steps for the origin of the programmed protein synthesis. In order to understand the prebiotic information system better, we converted letter codons into numerical codons in the Universal Genetic Code Table. We have developed a software called CATI (Codon-Amino Acid-Translator-Imitator) to translate randomly chosen numerical codons into corresponding amino acids and vice versa. This conversion has granted us insight into how the translation might have worked in the peptide/RNA world. There is great potential in the application of numerical codons to bioinformatics such as barcoding, DNA mining, or DNA fingerprinting. We constructed the likely biochemical pathways for the origin of translation and the genetic code using the Model-View-Controller (MVC) software framework, and the translation machinery step-by-step. Using AnyLogic software we were able to simulate and visualize the entire evolution of the translation machines and the genetic code. The results indicate that the emergence of the information age from the peptide/RNA world was a watershed event in the origin of life about four billion years ago.

2-(Adamantan-1-yl)-2H-isoindole-1-carbonitrile (1) has been identified as a neurobiological fluorescent ligand that may be used to develop receptor and enzyme binding affinity assays. Compound 1 was synthesised using an optimised microwave irradiation reaction and crystallised from ethanol. Crystallization occurred in the orthorhombic space group P212121 with unit cell parameters: a = 6.4487(12) Å, b = 13.648(3) Å, c = 16.571(3) Å, V = 1458(5) Å3, Z = 4. Density functional theory (DFT) (B3LYP/6-311++G (d,p)) calculations of 1 were carried out. Results showed that the optimised geometry is similar to the crystal structure parameters with a root-mean-squared deviation of 0.143 Å. Frontier molecular orbital energies and net atomic charges are discussed with a focus on potential biological interactions. Docking experiments within the active site of the neuronal nitric oxide synthase (nNOS) protein crystal structure were carried out and analysed. Important binding interactions between the DFT optimised structure and amino acids within the nNOS active site were identified that explain the strong NOS binding affinity reported. Fluorescent properties of 1 were studied using aprotic solvents of different polarities. Compound 1 showed the highest fluorescence intensity in polar solvents with excitation and emission values of 336 nm and 380 nm, respectively.

2-(Adamantan-1-yl)-2H-isoindole-1-carbonitrile (1) has been identified as a neurobiological fluorescent ligand that may be used to develop receptor and enzyme binding affinity assays. Compound 1 was synthesised using an optimised microwave irradiation reaction and crystallised from ethanol. Crystallization occurred in the orthorhombic space group P212121 with unit cell parameters: a = 6.4487(12) Å, b = 13.648(3) Å, c = 16.571(3) Å, V = 1458(5) Å3, Z = 4. Density functional theory (DFT) (B3LYP/6-311++G (d,p)) calculations of 1 were carried out. Results showed that the optimised geometry is similar to the crystal structure parameters with a root-mean-squared deviation of 0.143 Å. Frontier molecular orbital energies and net atomic charges are discussed with a focus on potential biological interactions. Docking experiments within the active site of the neuronal nitric oxide synthase (nNOS) protein crystal structure were carried out and analysed. Important binding interactions between the DFT optimised structure and amino acids within the nNOS active site were identified that explain the strong NOS binding affinity reported. Fluorescent properties of 1 were studied using aprotic solvents of different polarities. Compound 1 showed the highest fluorescence intensity in polar solvents with excitation and emission values of 336 nm and 380 nm, respectively.

The fatty-acid profiles of five main commercial pistachio cultivars, including Ahmad-Aghaei, Akbari, Chrok, Kalle-Ghouchi and Ohadi, were determined by gas chromatography: palmitic (C16:0), palmitoleic (C16:1), stearic (C18:0), oleic (C18:1), linoleic (C18:2), linolenic (C18:3) arachidic (C20:0) and gondoic (C20:1) acid. Based on the oleic to linoleic acid (O/L) ratio, a quality index was determined for these five cultivars: Ohadi (2.40) < Ahmad-Aghaei (2.60) < Kale-Ghouchi (2.94) < Chrok (3.05) < Akbari (3.66). Principal component analysis (PCA) of the fatty-acid data yielded three significant PCs, which together account for 80.0% of the total variance in the data set. A linear discriminant analysis (LDA) model evaluated with cross validation correctly classified almost all samples: the average percent accuracy for the prediction set was 98.0%. The high predictive power for the prediction set shows the ability to indicate the cultivar of an unknown sample based on its fatty-acid chromatographic fingerprint.

The acylation of unsymmetrical N-benzylbispidinols in aromatic solvents without external base led to formation of supramolecular gels, which possess different thickness and stability depending on the substituents in para-positions of benzylic group and nature of acylating agent as well as on the nature of the solvent used. Structural features of the native gels as well as of their dried forms were studied by complementary techniques including FT IR- and ATR-spectroscopy, AFM, TEM, SEM, SAXS. Structures of the key crystalline compounds were established by X-ray diffraction. Analysis of obtained data allowed speculating on the crucial structural and condition factors that governed the gel formation. The most important factors were: (i) absence of base, either external or internal; (ii) presence of HCl; (iii) presence of carbonyl and hydroxyl groups to allow hydrogen bonding; (iv) presence of two (hetero)aromatic rings at both sides of the molecule. The hydrogen bonding involving amide carbonyl, hydroxyl at 9th position and, very probably, ammonium N-H+ and Cl- anion appear to be responsible for the formation of infinite molecular chains required for the first step of gel formation. Subsequent lateral cooperation of molecular chains into fibers occured, presumably, due to the aromatic pi-pi-stacking interactions. sc-CO2 drying of the gels gave rise to aerogels morphology different from that of air dried samples.

Seeds represent the major source of food protein, impacting on both human nutrition and animal feeding. Therefore, seed quality needs to be appropriately addressed in the context of viability and food safety. Indeed, long-term and inappropriate storage of seeds might result in enhancement of protein glycation, which might affect their quality and longevity. Glycation of seed proteins can be probed by exhaustive acid hydrolysis and quantification of the glycation adduct N^ɛ-(carboxymethyl)lysine (CML) by liquid chromatography-mass spectrometry (LC-MS). This approach, however, does not allow analysis of thermally and chemically labile glycation adducts, like glyoxal-, methylglyoxal- and 3-deoxyglucosone-derived hydroimidazolones. Although enzymatic hydrolysis might be a good solution in this context, it requires aqueous conditions, which cannot ensure reconstitution of seed protein isolates. Because of this, the complete profiles of seed AGEs are not characterized so far. Therefore, here we propose the approach, giving access to quantitative solubilization of seed proteins in presence of sodium dodecyl sulfate (SDS) and their quantitative enzymatic hydrolysis prior to removal of SDS by reversed phase solid phase extraction (RP-SPE). Using MG-H1 as a case example, we demonstrate the applicability of this method for reliable and sensitive LC-MS-based quantification of chemically labile AGEs and its compatibility with bioassays.

There is an urgent demand worldwide for the development of highly selective adsorbents and sensors of heavy metal ions and other organic pollutants. Within these environmental and public health frameworks, we are combining the salient features of clays and chelatant polymers to design selective metal ion adsorbents. Towards this end, the ion imprinting approach has been used to develop a novel nanohybrid material for the selective separation of Cu2+ ions in aqueous solution. The Cu2+-imprinted polymer/ montmorillonite nanocomposite (IIP/Mt) and non-imprinted polymer/montmorillonite nanocomposite (NIP/Mt) were prepared by radical photopolymerization process in the visible light. Ion imprinting was indeed important as the recognition of copper ions by IIP/Mt was significantly superior to that of NIP/Mt that is the nanocomposite synthesized in the same way but in the absence of Cu2+ ions. The adsorption process as batch study was investigated under the experimental condition affecting same parameters such as contact time, concentration of ions metals and pH. The adsorption capacity of Cu2+ ions is maximized at pH 5. Removal of Cu2+ ion achieved equilibrium within 15 minutes; the results obtained were found to be fitted by the pseudo-second order kinetics model. The equilibrium process was well described by the Langmuir isothermal model and the maximum adsorption capacity was found to be 23.6 mg/g.

We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a signal on the energy axis and apply a matched filter on that axis. On the example of a nerve agent molecule, we show that this allows detecting a molecule by its vibrational spectrum even when the recorded spectrum is completely buried in noise, when conventional spectroscopic detection is impossible. Detection is predicted to be possible with signal-to-noise ratios in recorded spectra as low as 0.1. We study the importance of spectral range used for detection as well as of the quality of the computed spectrum used to program the filter, specifically, the role of anharmonicity, of the exchange correlation functional, and of the basis set. The use of the full spectral range rather than of a narrow spectral window with key vibrations is shown to be advantageous, as well as accounting for anharmonicity.

The present study was designed to investigate the bioactive compound in Rumextunetanus extracts (polygonaceae), a plant growing in GarâaSejnane region (NW-Tunisia). Hydro-methanol extracts of flowers and stems of Rumextunetanus were analyzed by RP-UHPLC-ESI-QTOF-MS in the negative mode to identify the maximum of bioactive compounds. Applied the aforementioned method, a total of 60 bioactive compounds were characterized for the first time in Rumextunetanus between them, 18 photochemical were firstly identified in the Polygonaceae family in negative ionization mode. Quantification of the identified compounds revealed that quercetin-3-O-glucuronide and (-)-epicatechingallate were the most abundant phenolic compounds in flowers and stems, respectively. Moreover, positive correlations were found between the antioxidant activity measured by DPPH and FRAP assays with the total phenolic compounds (r = 0.98; r = 0.99, respectively) and the abundance of some phenolic subfamilies such as hydroxycinnamic acids, hydroxybenzoic acids, flavonols and flavones with r > 0.86. The compounds displaying significant (P < 0.01) and good correlations with the antioxidant activity (r > 0.93) were hydroxybenzoic acid, rutin, quercetin-3-O-glucuronide, quercetin-3-O-glucoside, quercetin and luteolin-7-O-rutinoside. In addition, the flowers and stems of Rumex tunetanus showed different bioactive compound profiles and significant antioxidant properties of extracts. These results highlight the potential of the RP-UHPLC-ESI-QTOF-MS and MS/MS system to identify untargeted metabolic profiling of Rumex tunetanus. Overall, these results contribute to the clear explanation of the past and current usage of genus Rumex in folk medicine. Future investigations are necessary to develop purified antioxidant extracts, with the application of more selective extraction techniques.

Nowadays, the fingerprinting methodologies of olive oils are dominated. They consider the entire analytical signal, which is acquired and recorded by the analytical instrument, directly from olive oil or isoleted fraction, i,e chromatogram. The shape and intensity of the recorded signal the instrumental fingerprint from the whole olive oil adulteration. Therefore, the methodolygy is based on the chemical composition (Fatty acids and Triglycerides compositions). However, Fatty acids composition as an indicator of purity suggests that linolenic acid content could be used as a parameter for the detection of extra virgin olive oil fraud with 5% of soybean oil. The adulteration could also be detected by the increase of the trans-fatty acid contents with 3% of soybean oil, 2% of corn oil and 4% of sunflower oil. The use of the ∆ECN42 proved to be effective in the Chemlali extra-virgin olive oil adulteration even at low levels: 1% of sunflower oil, 3% of soybean oil and 3% of corn oil. Therefore, compared to classical methods PCA and new approach of using LDA application could represent an alternative and innovative tool for faster and cheaper evaluation of extra-virgin olive oil adulteration.

A series of Cu(II)-thiocyanato complexes derived from sterically hindered N-donors diamines were synthesized and characterized: catena-[Cu(Me₃en)(μ-NCS)(NCS)] (1), catena-[Cu(NEt₂Meen)(μ-NCS)(NCS)] (2), catena-[Cu(N,N,2,2-Me₄pn)(μ-NCS)(NCS)] (3), the dimeric: [Cu₂(N,N′-isp₂en)₂(μ-NCS)₂(NCS)₂] (4) and the monomeric complex [Cu(N,N′-t-Bu₂en)(NCS)₂] (5), where Me₃en = N,N,N′-Trimethylethylenediamine, NEt₂Meen = N,N-diethyl-N′-methylethylenediamine, N,N,2,2-Me₄pn = N,N,2,2-tetramethylpropylenediamine, N,N′-isp₂en = N,N′-diisopropylethylenediamine and N,N′-t-Bu₂en = N,N′-di(tert-butyl)ethylenediamine. The complexes were characterized by elemental microanalyse, IR and UV-Vis spectroscopy and single crystal X-ray crystallography. Density Functional Theory was used to evaluate the role of steric effects in compounds 4 and 5 and how this may affect the adaption of a specific geometry, NCS-bonding mode and the dimensionality of the resulting complex.

A series of defective ZSM-5 zeolites (~300 nm, SiO₂/Al₂O₃ ratio of 55, 100, 400 and 950) were intentionally prepared and systematically studied by XRD, SEM, ²⁹Si MAS NMR, argon physisorption, NH₃-TPD and FT-IR technologies. The nature, the amount and the accessibility of the acid sites of defective ZSM-5 zeolites are greatly different from reported ZSM-5 zeolites with perfect crystal structure. The co-existed strong Brønsted acid sites (Si(OH)Al) and weak Brønsted acid sites (hydroxyl nests) over defective ZSM-5 zeolites might lead to unique catalytic function. Zn(C₂H₅)₂ was grafted onto defective ZSM-5 zeolites through chemical liquid deposition (CLD) method. Interestingly, FT-IR spectroscopy studies find that Zn(C₂H₅)₂ was preferentially grafted on the hydroxyl nests with weak acidity rather than the Si(OH)Al groups with strong acidity over different defective ZSM-5 zeolites. Particularly, home-built operando dual beam FTIR-MS was applied to study the catalytic performance of Zn species locating at different sites of defective ZSM-5 zeolites under n-hexane transformation. Results show that Zn species grafted over hydroxyl nests obtain better dehydrogenation performance than Zn species over framework aluminum. This study provides guidance for the rational design of highly efficient alkane dehydrogenative aromatization catalysts.

Chitosan decorated copper nanoparticles catalysts (CSCuNPs) were synthesized via reduction methods utilizing green protocol. The CSCuNPs catalysts were tested for the synthesis of quinoline derivatives utilizing one-pot multicomponent reaction (MCR) under ultrasonic irradiation. The best catalyst (Cu-CS-NPs) that provided good conversion reaction yield and high turnover frequency (TOF) was characterized using FTIR, TGA, XRD, TEM and XPS techniques. Generalization of the scope of the proposed catalytic process was studied using different aldehydes. Excellent products yield and high TOF in even shorter reaction time (~5 min) was attained. Recyclability performance of the catalyst over five times re-use without detectable loss in product yield was recorded. The current method is green process utilizing environmentally benign catalyst and considered to be promising sustainable protocol for the synthesis of fine chemicals.

The tsscds method, recently developed in our group, discovers chemical reaction mechanisms with minimal human intervention. It employs accelerated molecular dynamics, spectral graph theory, statistical rate theory and stochastic simulations to uncover chemical reaction paths and to solve the kinetics at the experimental conditions. In the present review, its application to solve mechanistic/kinetics problems in different research areas will be presented. Examples will be given of reactions involved in photodissociation dynamics, mass spectrometry, combustion chemistry and organometallic catalysis. Some planned improvements will also be described.

Compound databases of natural products have a major impact on drug discovery projects and other areas of research. The number of databases in the public domain with compounds from natural origin is increasing. Several countries have initiatives in place to construct and maintain compound databases that are representative of their diversity. Examples are Brazil, France, Panama and recently Vietnam. Herein, we discuss the first version of BIOFACQUIM, a novel compound database with natural products isolated and characterized in Mexico. We discuss its construction, curation, and a complete chemoinformatic characterization of the content and coverage in chemical space. It is reported the profile of physicochemical properties, scaffold content, and diversity, as well as structural diversity based on molecular fingerprints. BIOFACQUIM is freely available.

We describe a selective and sensitive fluorescence platform for the detection of trinitrophenol (TNP) based on competitive host–guest recognition between pyridine-functionalized pillar[6]arene (PCP6) and probe (acridine orange, AO) that used PCP6-functionalized reduced graphene (PCP6-rGO) as the receptor. TNP is an electron-deficient and negative molecule which is captured by PCP6 via electrostatic interactions and π-π interactions. Therefore, a selective and sensitive fluorescence sensor for TNP detection is developed. It has a low detection limit of 0.0035 μM (S/N=3) and a wider linear response of 0.01−5.0 and 5.0−125.0 for TNP. The sensing platform is also used to test TNP in two water and soil samples with satisfying results. This suggests that this approach has potential applications for the determination of TNP.

Water soluble polymers have gained an increasing interest in enhanced oil recovery (EOR) processes, especially as polymer flooding. Despite the fact that the flow of polymer in porous medium has been a research subject for many decades with numerous publications, there are still some research areas that need progress. The prediction of polymer injectivity remains elusive. Polymers with similar shear viscosity might have different in-situ rheological behaviors and may be exposed to different extent of mechanical degradation. Hence, determining polymer in-situ rheological behavior is of great significance for defining its utility. In this study, an investigation of rheological properties and mechanical degradation of different HPAM (partially hydrolyzed polyacrylamide) polymers was performed using Bentheimer sandstone outcrop cores. Results show that, HPAM in-situ rheology is different from bulk rheology measured in rheometer. Specifically, shear thickening behavior occurs at high rates, and near-Newtonian behavior is measured at low rates in porous media. This deviates strongly from measurements in the rheometer. Polymer molecular weight and concentration influence its viscoelasticity and subsequently its flow characteristics in porous media. Exposure to mechanical degradation by flow at high rate through porous media leads to significant reduction in shear thickening and thereby improved injectivity. More importantly, the degraded polymer maintained in-situ viscosity at low flow rates indicating that improved injectivity can be achieved without compromising viscosity at reservoir flow rates. This is explained by reduction in viscoelasticity. Mechanical degradation also leads to reduced residual resistance factor (RRF), especially for high polymer concentrations. For some of the polymer injections, successive degradation (increased degradation with transport length in porous media) was observed. The results presented here may be used to optimize polymer injectivity.

Air quality has been a major concern throughout the world, Nigeria inclusive. The monitoring of air quality involves indoor and outdoor air quality. In this study, our concern was on indoor air quality. The aim of this study was to assess the air quality of residential homes (17), classrooms (3), hospitals (2), offices (5), Shops (2), and laboratories (5) in Akure, Nigeria in terms of formaldehyde (HCHO), total volatile organic compound (TVOC), Particulate matter (PM_1.0; PM_2.5, and PM₁₀). A Multifunction Air Detector was used for the assessment using the manufacturers’ procedures and the locations were identified using a Mini GPS. The results revealed as follows: HCHO (0.001-0.030 mg/m³), TVOC (0.003-362 mg/m³), PM_1.0 (004-014 µg/m³), PM_2.5 (006-020 µg/m³), and PM₁₀ (006-022 µg/m³). The results obtained were below the 24 h pollution recommended standards (0.1 mg/m³- HCHO; TVOC; 10-20 μ/m³ PM) of EPA and WHO. Statistically, there were correlations within the pollutants and weather. The Indoor air quality (IAQ) depicted the areas as ‘good,’ and toxicity potential (TP) were below unity. Although the locations looked safe, it is recommended that constant monitoring of the indoors should be ensured and proper ventilation should be provided.

In this work we discuss the insights from activity landscape, docking and molecular dynamics towards the understanding of the structure-activity relationships of dual inhibitors of major epigenetic targets: lysine metiltransferase (G9a) and DNA metiltranferase 1 (DNMT1). The study was based on a novel data set of 50 published compounds with reported experimental activity for both targets. The activity landscape analysis revealed the presence of activity cliffs, e.g., pairs of compounds with high structure similarity but large activity difference. Activity cliffs were further rationalized at the molecular level by means of molecular docking and dynamics simulations that led to the identification of interactions with key residues involved in the dual activity or selectivity with the epigenetic targets.

Reversible protonic ceramic cells (rPCCs) combine two different operation regimes, fuel and electrolysis modes, which allow reversible chemical-to-electrical energy conversion at reduced temperatures with high efficiency and performance. Here we present novel technological and materials science approaches, enabling a rPCC with symmetrical functional electrodes to be prepared using a single sintering step. The response of the cell fabricated on the basis of P–N–BCZD|BCZD|PBN–BCZD (where BCZD = BaCe_0.5Zr_0.3Dy_0.2O_3–δ, PBN = Pr_1.9Ba_0.1NiO_4+δ, P = Pr₂O₃, N = Ni) is studied at different temperatures and water vapor partial pressures by means of volt-ampere measurements, electrochemical impedance spectroscopy and distribution of relaxation times analyses. The obtained results demonstrate that symmetrical electrodes exhibit classical mixed-ionic/electronic conducting behavior with no hydration capability at 750 °C; therefore, increasing the pH₂O values in both reducing and oxidizing atmospheres leads to some deterioration of their electrochemical activity. At the same time, the electrolytic properties of the BCZD membrane are improved, positively affecting the rPCC’s efficiency. The electrolysis mode of the rPCC is found to be more efficient than the fuel cell mode under highly humidified atmospheres, since its performance is determined by the ohmic resistance, which decreases under respectively less humid conditions.

A simple procedure to obtain 1,5-disubstituted 1,2,3-triazoles, using the catalytic system erbium(III) trifluoromethanesulfonate, 1-methyl pyridinium trifluoromethanesulfonate and water is described. The reaction proceeds through an eliminative azide–olefin cycloaddition (EAOC) offering a highly regioselective approach and good yields (81–94%). The advantages of this method include simple operations of work-up and the ability of the catalytic system to be re-used five times without an evident loss in yield.

The method tsscds, recently developed in our group, discovers chemical reaction mechanisms with minimal human intervention. It employs accelerated molecular dynamics, spectral graph theory, statistical rate theory and stochastic simulations to uncover chemical reaction paths and to solve the kinetics at the experimental conditions. In the present review, its application to solve mechanistic/kinetics problems in different research areas will be presented. Examples will be given of reactions involved in photodissociation dynamics, mass spectrometry, combustion chemistry and organometallic catalysis. Some planned improvements will also be described. The source code can be downloaded from: http://forge.cesga.es/wiki/g/tsscds/HomePage

This study aimed to investigate the airborne release of N-nitrosodimethylamine (NDMA) as a result of the dry heat cooking of some meats using charcoal grilling and pan broiling methods. Three types of meat, beef sirloin, pork belly, and duck, were chosen and cooked in a temporary building using the above methods. Air samples were collected in Thermosorb-N cartridges, which were qualitatively and quantitatively analyzed for NDMA using ultra-high performance liquid chromatography–mass spectrometry and high-performance liquid chromatography–fluorescence detection, respectively. Overall, the charcoal grilling method showed higher average NDMA concentrations than the pan broiling method for all types of meat. The highest average concentration was observed for charcoal-grilled beef sirloin (410 ng/m3) followed by pork belly, suggesting that meat protein content and cooking duration are important determinants of NDMA formation. Cancer risk assessment showed that the charcoal grilling of such meats can pose an additional cancer risk for restaurant customers.

Carotenoid and carotenoid esters profiles of peel, pulp and whole fruit tissues of astringent persimmon (Diospyrus kaki Thunb., var. Rojo Brillante) have been characterized in detail and quantified for the first time. Carotenoids were determined by HPLC-PDA-MS/MS (APCI+), using a reverse phase C30 column. A total of 38 carotenoids were identified and quantified, corresponding to 21 free carotenoids (13 xanthophylls and 8 hydrocarbon carotenes) and a total of 17 carotenoid esters. The qualitative profiles are very similar among tissues, differing only in the carotenoids concentration. The most important identified free xanthophylls were (all-E)-β-cryptoxanthin, (all-E)-antheraxanthin, (all-E)-lutein, (all-E)-zeaxanthin and (all-E)-violaxanthin . Hydrocarbon carotenoids found were (all-E)-β-carotene, (all-E)-α-carotene, (9Z)-β-carotene, (13Z)-β-carotene, (9Z)-α-carotene, and lycopene. The most abundant carotenoid esters were (all-E)-lutein-3-O-palmitate, (all-E)-zeaxanthin myristate, (all-E)-zeaxanthin palmitate and (all-E)-cryptoxanthin laurate. Processing by high pressures produced no regular effect on persimmon carotenoids and pasteurization affected negatively the content of all carotenoids from all studied persimmon tissues. This work will contribute to the development of scientific research about the bioaccessibity and bioavailabity of each individual free or esterified persimmon carotenoids in order to a better understanding of the carotenoid compounds impact in human health.

Hetero-nanomaterials constructed by plasmonic metals and functional semiconductors show enormous potential in photocatalytic applications, such as water splitting, hydrogen production, CO₂ reduction, pollutants treatment. Their photocatalytic performances can be better regulated through adjusting structure, ingredient, and components arrangement. Therefore, the reasonable design and synthesis of metal/semiconductor hetero-nanostructures is of vital significance. In this article, we briefly review the recent progress in efficiently establishing metal/semiconductor nanomaterials for improved photocatalysis. The defined photocatalysts mainly include traditional binary hybrids, ternary multi-metals/semiconductor and metal/multi-semiconductors heterojunctions. The underlying physical mechanism for the improved photocatalytic activity of the established photocatalysts are highlighted. At the end of this article, a brief summary and possible future perspectives for further development in this field are demonstrated.

Capsicum annuum var. glabriusculum, is a variety of wild chili pepper belonging to the family Solanaceae and is considered as the origin for all cultivated chili species of the world. This species is an important genetic resource for agriculture and food, is widely distributed in northeastern Mexico in altitudes from 0 – 1200 m.a.s.l. This species grows mainly at low altitudes and its upper limit reaches 1000m., it prefers temperatures above 18.3^O C and its production and harvest may ocurr at two seasons, one during the beginning of the summer and the main one ocurring in the middle of the autumn in northeast México. It is estimated that the main production occurs in the state of Tamaulipas with 84 tons per year and is harvested from 23 municipalities. Concentration of capseicins and dihydrocapsaicine from wild populations may vary considerably from one location to another in the municipalities, ecotypes and diverse climatic conditions from this wide geographic zone. The high demands of wild chili as well as the variability on concentration of capseicins in fruits are considered as some of the main reasons why intensive cultivation of this species should be carried out in Northeastern Mexico.

Nanoparticles of platinum-group metals (PGM) on carbon supports are widely used as catalysts for a number of chemical and electrochemical conversions on laboratory and industrial scale. The newly emerging field of single atom catalysis focuses on the ultimate level of metal dispersion, i.e. atomically dispersed metal species anchored on the substrate surface. However, the presence of single atoms in traditional nanoparticle-based catalysts remains largely overlooked. In this work we use aberration-corrected scanning transmission electron microscope to investigate four commercially available nanoparticle-based PGM/C catalysts (PGM = Ru, Rh, Pd, Pt). We show that in addition to nanoparticles, single atoms are also present on the surface of carbon substrates. These observations raise questions about the role that single atoms play in conventional nanoparticle PGM/C catalysts. We critically discuss the observations with regard to the quickly developing field of single atom catalysis.

G-quadruplex, a unique secondary structure in nucleic acids found throughout human genome elicited widespread interest in the field of therapeutic research. Being present in key regulatory regions of oncogenes, G-quadruplex structure regulates transcription, translation, splicing, telomere stability etc. Changes in its structure and stability lead to differential expression of oncogenes causing cancer. Thus, targeting G-Quadruplex structures with small molecules/ other biologics has shown elevated research interest. Covering previous reports, in this review we try to enlighten the facts on the structural diversity in G-quadruplex ligands aiming to provide newer insights to design first-in-class drugs for the next generation cancer treatment.

Simultaneous measurement of different substances from a single sample is an emerging issue to achieve efficient and high-throughput detection in several fields of application. Although immunoanalytical techniques have well-established and prevailing advantages over alternative screening analytical platforms, one of the incoming challenges for immunoassay is exactly multiplexing. The Lateral Flow Immunoassay (LFIA) is a leading immunoanalytical technique for onsite analysis thanks to its simplicity, rapidity and cost-effectiveness. Moreover, LFIA architecture is adaptable to multiplexing and therefore candidates as a possible answer to the pressing demand of multiplexing point-of-need analysis. The review present an overview of diverse approaches for multiplex LFIA, with a special focus on strategies based on new types of magnetic, fluorescent and colored labels

The present contribution is focused on the relation preparation – structure – optical properties of hybrid silica and zirconia powders containing Eu(III) complexes: [Eu(ntac)₃][pphendcn] and [Eu(phen)₂](NO₃)₃. Methods for functionalization of silica and zirconia microparticles, based on adsorption of 1,10-phenantroline and [Eu(ntac)₃][pphendcn], and doping with [Eu(phen)₂](NO₃)₃ nanoparticles  are proposed to obtain of red emitting hybrid composites with quantum efficiency 20 – 50 %. The optical properties of rare earth ions incorporated in silica and zirconia composites are used to explore the site symmetry (D₂, C_2v or lower) of the Eu³⁺ optical centers in the hybrid composites.  Quantum yields of the investigated sol-gel micropowders and quantification of their optical spectra are presented.

This study evaluated the impact of the level of supplementation of Moringa oleifera leaves on the nutritional (proximate, mineral and vitamin content) as well as on the antioxidant capacities of smoothies made from a blend of pineapple, banana and apple. The beverage (smoothies) were supplemented with Moringa oleifera leaves at 1.5, 3.0 and 4.5% levels and evaluated for proximate, antioxidant (ferric reducing antioxidant power, FRAP and 2,2-Diphenyl-1-picryhydrazy, DPPH), mineral, vitamin, physicochemical and quality acceptability. The results showed that the moisture content of the beverage ranged between 49.24 – 78.62%, total ash: 1.01 – 9.71, crude fiber: 5.14 – 9.39%, crude fat: 0.72 – 1.86%, crude protein: 5.47 – 19.37% and carbohydrate: 3.65 – 16.99%. Calcium (12.03 -15.53) and potassium (17.22 -25.38) were the predominant mineral elements when compared to magnesium (1.51 – 3.05) mg/L. The vitamin contents ranged between 2.5 – 10.8 and 0.15 – 0.93 mg/L for vitamin C and E, respectively. Total phenolic contents ranged between 4.68 – 6.18 mg/ml while the total flavonoid contents ranged between 0.01 – 0.14 mg/ml. The radical scavenging abilities (DPPH) of the samples ranged between 16.05 – 88.77% while the ferric reducing antioxidant power (FRAP) ranged between 0.38 – 7.36 mg/ml. The brix values showed high sugar contents (15 – 18%) while the pH results showed that the sample was almost neutral at a range between 6.3 and 6.5. The overall quality (sensory) acceptability of the different quality parameters evaluated indicated that the control sample was more preferred. While supplementation with Moringa oleifera leaves significantly affected the sensory parameters, its addition nevertheless offers a potential avenue to obtain additional nutrients besides its improved antioxidative properties.

In this contribution, a method based on a solid solution theory of clathrate hydrate for multiple cage occupancy, host lattice relaxation and guest-guest interactions has been presented to estimate hydrate formation conditions of binary and ternary gas mixtures. We have performed molecular modeling of structure, guest distribution, and hydrate formation conditions for the CO₂ + CH₄, and CO₂ + CH₄ + N₂ gas hydrates. In all considered systems with and without N₂, at high and medium content of CO₂ in the gas phase we have found that CO₂ is more favorable to occupy clathrate hydrate cavities than CH₄ or N₂. Addition of N₂ to the gas phase increases ratio concentration CO₂ in compressing with concentration CH₄ in clathrate hydrates and makes gas replacement more effective. The mole fractions of CO₂ in CO₂ + CH₄ + N₂ gas hydrate rapidly increases with the growth of its content in the gas phase. And the formation pressure of CO₂ + CH₄ + N₂ gas hydrate rises in comparison with the formation pressure of CO₂ + CH₄ gas hydrate. Obtained results agree with the known experimental data for simple CH₄, CO₂ gas hydrates and mixed CO₂ + CH₄ gas hydrate.

Optimal conditions for maximum efficacy of photoinitiated polymerization are theoretically presented. Analytic formulas are shown for the crosslink time, crosslink depth and efficacy function. The roles of photoinitiator (PI) concentration, diffusion depth and light intensity on the polymerization spatial and temporal profiles, for both uniform and non-uniform cases, are presented. For optimal efficacy, a strategy via controlled PI concentration is proposed, where re-supply of PI in high light intensity may achieve a combined-efficacy similar to low light intensity, but has a much faster procedure. A new criterion of efficacy based on the polymerization (crosslink) [strength] and [depth] is introduced. Experimental data are analyzed for the role of PI concentration and light intensity on the gelation time and efficacy.

Biosynthesis of nanoparticles for delivery of therapeutic agents has introduced new opportunities in upgrading medical treatment. Plant extracts contains different capping and reducing agents naturally thus provided simpler and less expensive way to synthesize AgNPs. In present work, Citrus reticulata mediated stabilised AgNPs was synthesized. Optimum concentration of reactants was achieved by varying the amount of extracts (1-11 ml) and AgNO₃ concentration (0.5-3 mM). Surface Plasmon peak of Citrus reticulata mediated AgNPs was determined by UV-visible spectrophotometer and functional groups of capping agents were examined by FTIR analysis. Surface Plasmon peaks of Citrus reticulata fresh peel, seed, and juice extracts were observed at 420 nm. But in dry peel extract, absorption peak of AgNPs appeared at 410 nm. Colour of different extracts was changed after the reduction of AgNO₃ to AgNPs by reducing agents present in the extracts. FTIR analysis showed band peaks at 3316 cm-1 correspond to amide (N-H and O-H) stretching vibrations while alkanes peaks was observed at 1638 cm-1 which showed C=C stretching aromatic ring (flavonoids). Furthermore, Citrus reticulata fresh peel mediated AgNPs showed impressive stability up-to 112 days. In conclusion, Citrus reticulata fresh peel extract provided an excellent source of reducing agents for synthesizing stabilized AgNPs.

A visible-light photoredox functionalization of 3,4-dihydro-1,4-benzoxazin-2-ones through a Friedel-Crafts reaction with indoles using an inexpensive organophotoredox catalyst is described. The reaction uses a dual catalytic system formed by a photocatalyst simple and cheap, 9,10-phenanthrenedione, and a Lewis acid, Zn(OTf)₂. 5W white LEDs are used as visible-light source and oxygen from air as a terminal oxidant, obtaining the corresponding products with good yields. The reaction can be extended to other electron-rich arenes.

The corrosion inhibition performance of pyridine derivatives (4-methylpyridine and its quaternary ammonium salts) and sulfur-containing compounds (thiourea and mercaptoethanol) with different molar ratios on carbon steel in CO2-saturated 3.5 wt.% NaCl solution was investigated by weight loss, potentiodynamic polarization, electrochemical impedance spectroscopy and scanning electron microscopy. The synergistic corrosion inhibition mechanism of mixed inhibitors was elucidated by the theoretical calculation and simulation. The molecule of pyridine derivatives compound with larger volume has the priority to adsorb on the metal surface, while the molecules of sulfur-containing compounds with smaller volume fill in vacancies. A dense adsorption film would be formed when 4-PQ and sulfur-containing compounds are added at a proper mole ratio.

Nowadays, the imidazolium-based ionic liquids containing acetate counter-ions are attracting much attention as both highly selective absorbents of the acidic gases and CO₂ carriers in the supported ionic liquid membranes. In this regard, the investigation of the gas transport properties of such membranes may be appropriate for better understanding of various factors affecting the separation performance and the selection of the optimal operating conditions. In this work, we have tested CH₄, CO₂ and H₂S permeability across the SILM impregnated by 1-butyl-3-methylimidazolium acetate (bmim[ace]) with the following determination of the ideal selectivity in order to compare the facilitated transport membrane performance with the SILM that dissolves acidic gases physically, namely, containing 1-butyl-3-methylimidazolium tetrafluoroborate (bmim[BF₄]). Both SILMs have showed modest individual gases permeability and ideal selectivity of CO₂/CH₄ and H₂S/CH₄ separation that achieves values up to 15 and 32, respectively. The effect of the feed gas mixture composition on the permeability of acidic gases and permeselectivity of the gas pair was investigated. It turned out that the permeation behavior for the bmim[ace]-based SILM toward the binary CO₂/CH₄, H₂S/CH₄ and ternary CO₂/H₂S/CH₄ mixtures was featured with high acidic gases selectivity due to the relatively low methane penetration through the liquid phase saturated by acidic gases.

Compounds with tyrosinase inhibitory efficacy could be effective as depigmenting agents. Although a large number of natural and synthetic tyrosinase inhibitors have been reported, few of them are used as skin-whitening agents due to poor activity and safety concerns. 3-(2,4-Dihydroxyphenyl)propionic acid (DPPA), a naturally occurring compound isolated from Ficus carica, was previously discovered as a moderate tyrosinase inhibitor. In this study, the structure-activity relationship study of DPPA was conducted. Compound 3g, with the 2,4-resorcinol subunit and terminal hydrophobic di-butylamino group, was identified with low nanomolar enzymatic IC₅₀ value. Additionally, compound 3g could effectively reduce melanin levels in B16-F10 melanoma cells treated with α-melanocyte-stimulating hormone (α-MSH) without affecting cell viability and proliferation. All these results indicated that compound 3g could be considered as a promising candidate for the treatment of diseases associated with hyperpigmentation.

This work demonstrates that a plasmid can function as an efficient biocatalyst in mediating the nitroaldol (Henry) reaction at high temperatures in ultrapure water. Compared with ssDNA, the plasmid displayed a remarkable catalytic efficiency (97% yield within 20 min). Aromatic aldehydes which bear strong or moderate electron-withdrawing groups reacted satisfactorily with nitromethane, which afforded the corresponding β-nitroalcohols in good yields within 2 h (up to 98%). By contrast, aliphatic and aromatic aldehydes with electron-donating groups did not react. Moreover, the yield significantly dropped when the size of the carbanion increased, and the yield was only 10% when nitropropane was used as the donor.

We have developed IrO_x/M-SnO₂ (M = Nb, Ta, and Sb) anode catalysts, IrO_x nanoparticles uniformly dispersed on M-SnO₂ supports with fused-aggregate structures, which make it possible to evolve oxygen efficiently, even with a reduced amount of noble metal (Ir) in proton exchange membrane water electrolysis. Polarization properties of IrO_x/M-SnO₂ catalysts for the oxygen evolution reaction (OER) were examined at 80 °C in both 0.1 M HClO₄ solution (half cell) and a single cell with a Nafion^® membrane (thickness = 50 μm). While all catalysts exhibited similar OER activities in the half cell, the cell potential (E_cell) of the single cell was found to decrease with the increasing apparent conductivities (σ_{app, catalyst}) of these catalysts: an E_cell of 1.61 V (voltage efficiency of 92%) at 1 A cm^-2 was achieved in a single cell by the use of an IrO_x/Sb-SnO₂ anode (highest σ_{app, catalyst}) with a low Ir-metal loading of 0.11 mg_Ir cm^-2 and Pt supported on graphitized carbon black (Pt/GCB) as the cathode, with 0.35 mg_Pt cm⁻². In addition to the reduction of the ohmic loss in the anode catalyst layer, the increased electronic conductivity contributed to decreasing the OER overpotential due to the effective utilization of the IrO_x nanocatalysts on the M-SnO₂ supports, which is an essential factor in improving the performance with low noble metal loadings.

Food analysis demands fast methods for routine control and high throughput of samples. Chromatographic separation enables simultaneous determination of numerous compounds in complex matrices, several approaches increasing separation efficiency and speed of analysis were involved. In this work, modern types of column with monolithic rod or superficially porous particles were employed and compared for determination of eight synthetic food dyes, their chromatographic performance was evaluated. During method optimization, cyano stationary phase Chromolith Performance CN 100 × 4.6 mm and Ascentis Express ES-CN 100 × 4.6 mm, 5 µm were selected for the separation of polar colorants. The separation was performed by gradient elution of acetonitrile/methanol and 2% water solution of ammonium acetate at flow rate 2.0 ml min-1. Mobile phase composition and the gradients were optimized in order to enable efficient separation on both columns. The method using fused-core particle column provided higher separation efficiency, narrow peaks of analytes resulted in increased peak capacity and shortening of analysis time. After the validation, the method was applied for analysis of colored beers, soft drinks and candies.

A common task in the immunodetection of structurally close compounds is to analyze the selectivity of immune recognition: it is required to understand the regularities of immune recognition and to elucidate the basic structural elements which provide it. Triazines are compounds of particular interest for such a research due to their high variability and the necessity of their monitoring to provide safety of agricultural products and foodstuffs. We evaluated the binding of 20 triazines with polyclonal (pAb) and monoclonal (mAb) antibodies obtained using atrazine as the immunogenic hapten. A total of >3000 descriptors was used in QSAR analysis of binding activities (pIC50). Comparison of the two enzyme immunoassay systems showed that the system with pAb is much easier to describe using 2D QSAR methodology, while the system with mAb can be described using the 3D QSAR COMFA. Thus, for the 3D QSAR model of the polyclonal antibodies, the main statistical parameter q² (‘leave-many-out’) is equal 0.498, and for monoclonal antibodies q² is equal 0.566. Obviously, in the case of pAb, we deal with several targets, while in the case of mAb the target is one, and therefore it is easier to describe it using specific fields of molecular interactions distributed in space.

One new La (III) based coordination polymer , namely, [La(1,4-bdc)(H2O)].(H2O) (1) (tpa = terephthalic acid) has been synthesized through the solvothermal synthesis using terephthalic acid. Structural analysis reveals that compound 1 has a 3-D network with a cube topology. The solid state photolumienescence study shows that compound 1 has a strong emission peak at 680 nm upon excitation at 220 nm . The emission peak is characteristic of the red light emission in the visible region of the electromagnetic spectrum.

This study evaluated the physicochemical, mineralogical properties, mobile chemical species’ bioavailability and translocation in Brassica juncea and Spinacea oleracea L plants of a South African coal fired power utility. Coal fly ash (CFA) disposal is associated with various environmental and health risks including air, soil, surface and ground water pollution due to the leaching of toxic chemical species; these ends up in food webs affecting  human health, while repeated inhalation causes bronchitis, silicosis, hair loss and lung cancer. The morphology, chemical, and mineralogical composition of CFA were determined using Scanning Electron Microscopy (SEM), X-ray fluorescence (XRF) and X-ray Diffraction, respectively. In pot culture experiments, S. oleracea L and B. juncea plants were grown in three sets of pots containing CFA (set 1), soil (set 2) and a mixture of CFA plus soil at ratio 1:1 (50% CFA: 50% soil) (set 3), while no plants were grown in set 4 as a control for the leachate samples. SEM showed that surface morphology of CFA has a lower degree of sphericity with irregular agglomerations of many particles. The XRF results revealed that CFA contains 43.65%, 22.68% and 10.89% of SiO₂, Al₂O₃ and Fe₂O₃ respectively which indicate that the CFA is an alumino-silicate material. While XRD showed that the coal CFA contains mullite as a major phase followed by quartz mineral phases. Chemical species such as Fe, Mn, B, Ba and Zn were accumulated highly in most parts of the plant species. However, B. juncea showed higher potential to accumulate chemical species as compared to S. oleracea L. The bioconcentration and translocation factors (BF and TF) showed that B. juncea was the most effective in terms of bioconcentration and translocation of most of the chemical species. This indicates that B. juncea has potential in application for phytoremediation of CFA dumps and could contribute to remediation of CFA dumps and reduction of potential health and environmental impacts associated with CFA.

Fatty Acid Amide Hydrolase (FAAH) is one of the enzymes responsible of endocannabinoids metabolism. The inhibition of FAAH is a useful and indirect strategy to raise endogenous cannabinoid concentrations, which would be useful for the treatment of various pathological processes in which cannabinoid concentrations are lowered. In the present work, we present an extensive 3D-QSAR/CoMSIA study on a series of 90 irreversible inhibitors of FAAH of pyrimidinyl-piperazine-carboxamide structure. The final model obtained was extensively validated (q2 = 0.734; r2test = 0.966; r2m = 0.723), and based on the information derived from the contour maps we reported a series of 10 new compounds designed as powerful FAAH inhibitors (pIC50 of the best-proposed compounds = 12.196; 12.416).

Zinc is mostly extracted from zinc oxide and sulfide minerals, and this process involves flotation as a key step. While it is easier to float the sulfide mineral, its consumption and depletion has led to an increased reliance on zinc oxide minerals, including smithsonite; hence the development of efficient ways of collecting smithsonite by flotation is an important objective. Herein, we describe the use of 2-(hexadecanoylamino)acetic acid (HAA), a novel surfactant, as a collector during smithsonite flotation. The mechanism and flotation performance of HAA during smithsonite flotation were investigated by total organic carbon (TOC) content studies, zeta potential measurements, FTIR spectroscopy, and XPS analyses, combined with micro-flotation experiments. The flotation results revealed that HAA is an excellent collector in pulp over a wide pH range (9–12) and at a relatively low concentration (2 × 10^‒4 mol/L), at which a recovery of close to 90% of the smithsonite mineral was obtained. TOC-content studies reveal that the good flotation recovery is ascribable to large amounts of collector molecule adsorbed on the smithsonite surface, while zeta potential measurements show that the HAA is chemically adsorbed onto the smithsonite. FTIR and XPS analyses reveal that the HAA-collector molecules adsorb onto the smithsonite surface as zinc-HAA complexes involving carboxylate moieties and Zn sites on the smithsonite surface in alkaline solution.

Four angucycline glycosides including three new compounds landomycin N (1), galtamycin C (2) and vineomycin D (3), and a known homologue saquayamycin B (4), along with two alkaloids 1-acetyl-β-carboline (5) and indole-3-acetic acid (6), were identified from the fermentation broth of an intertidal sediments derived Streptomyces sp. Their structures were mainly established by IR, HR-ESI-MS, 1D and 2D NMR techniques. Among the isolated angucyclines, saquayamycin B displayed potent cytotoxic activity against hepatoma carcinoma cells HepG-2, SMMC-7721 and plc-prf-5, with IC50 values 0.135, 0.033 and 0.244 μM respectively, superior to positive drug doxorubicin. Saquayamycin B treatment to SMMC-7721 cells led to the typical morphological signs of apoptosis in 4',6-diamidino-2-phenylindole (DAPI) staining experiment.

Lignin has interesting functionalities to be exploited in adhesives for medicine, foods and textiles. Nanoparticles (NPs) <100 nm coated with poly(L-lysine), PL and poly(L-glutamic acid) PGA were prepared from the laccase treated lignin to coat nanocellulose fibrils (CNF) with heat. NPs ca. 300 nm were prepared, β-casein coated and cross-linked with transglutaminase (Tgase) to agglutinate chamois specimens. Size exclusion chromatography (SEC) and Fourier-transform infrared (FTIR) spectroscopy were used to characterize polymerized lignin, zetapotential and dynamic light scattering (DLS) to ensure coating of colloidal lignin particles (CLPs). Protein adsorption on lignin was studied by quartz crystal microbalance (QCM). Atomic force microscopy (AFM) was exploited to examine interactions between different polymers and to image NPs with transmission electron microscopy (TEM). Tensile testing showed, when using CLPs for the adhesion, the stress improved ca. 10 and strain ca. 6 times compared to polymeric lignin. For the β-casein NPs the values were 20 and 8, respectively, and for the β-casein coated CLPs between these two cases. When NPs were dispersed in adhesive formulation, the Young's moduli confirmed significant improvement in the elasticity of the joints over the adhesive alone. Exploitation lignin in nanoparticulate morphology is a potential method to prepare bionanomaterials for advanced applications.

Widely consumed forest fruits in Gabon, were analyzed for nutrient and bioactive compositions and their potential contributions to meeting the nutrient requirements of consumers. Edible pulps of Panda oleosa, Gambeya lacourtiana and Poga oleosa contained substantial amounts of bioactive compounds; flavonoids (13.5–22.8 mg/100g), proanthocyanins (2.4–7.6 mg/100g), polyphenols (49.6-77.3 mg/100g) and vitamin C (6.7–97.7 mg/100g). The highest content of β-carotene (76.6 µg/100g) was registered in fruits of Pseudospondias longifolia. The fruits of P. oleosa had the highest essential minerals Fe, Zn and Se. If a child aged 1 to 3 years consumed about 200g or if a non-lactating and non-pregnant woman consumed 300g of P. oleosa, A. lepidophyllus, G. lacourtiana, P. longifolia and P. oleosa, they could obtain substantial RDI ranging between 20-100% for energy, vitamins C and E, iron, magnesium, iron and zinc. Forest fruits can considerably contribute towards the human nutrient requirements. Based on the results of this study, forest foods should be considered in formulating policies governing food and nutrition security in Gabon.

Pharmaceuticals contain biologically active components that can pollute water courses as a result of the excretions from individuals and/or uncontrolled release of residues from chemical plants, and they can pose a hazard to health. Pharmaceutical residues can persist at low concentrations in the environment, and thus may be potentially harmful to aquatic animals and to humans.  Controlling and monitoring such residues are therefore a prime interest, for example, a solid-phase extraction uses solid sorbents to purify and preconcentrate the residues prior to their chemical analysis. In the present study, poly (acrylonitrile-co-divinylbenzene-80) sorbents are synthesised by varying the comonomer feed ratios under precipitation polymerisation conditions to deliver a family of porous polymer microspheres. Acrylonitrile confers polar characters onto the sorbents, and the acrylonitrile-derived nitrile groups can be chemically transformed via polymer-analogous reactions into thioamide and sulfonated residues which make the sorbents even more suitable for the capture of polar analytes, including selected pharmaceuticals. The utility of the porous thioamide-sulfonated containing sorbents is demonstrated via the dispersion-solid phase extraction of mefenamic acid from aqueous media; mefenamic acid is an anthranilic acid derivative which is a potent, non-steroidal anti-inflammatory drug which is found in environmental waters at low concentrations.

Diaminomaleonitrile (DAMN) is an electron-rich ligand which is commonly used in the synthesis of purines, amides and Schiff base ligands. In the last case lies the interest in this molecule, given its symmetry and apparent facility to form various ligands and complexes of interest in fields such as organic solar cells and catalysis among others. Nevertheless, its bisubstitution with aldehydes displays certain difficulty due to the double conjugated presence of the nitrile group (C≡N) in its structure, which significantly affect its coordination behavior by modulating the chemical reactivity of its amines. In addition to presenting a practical resume of guidelines for the preparation of different bisubstituted compounds from DAMN, this paper reviews the possibility of attaining a precise characterization by simple spectroscopic techniques. We provide an additional discussion for one of these techniques (commonly reported but often overlooked), given its potential to provide both the symmetry and E/Z configuration of the product. We hope the comprehensive evidence discussed and shown in this review will be helpful to further develop and understand the products derived of this interesting molecule in their broad applications.

This paper presents an overview of the principal structural and dynamics characteristics of reverse micelles (RMs) in order to highlight their structural flexibility and versatility, along with the possibility to modulate their parameters in a controlled-manner. The multifunctionality in a large range of different scientific fields is exemplified in two distinct directions: a theoretical model for mimicry of biological microenvironment and practical application in the field of nanotechnology and nano-based sensors. RMs represents a convenient experimental approach that limits the drawbacks of the conventionally biological studies in vitro, while the particular structure confers them the status of simplified mimics of cells by reproducing a complex supramolecular organization in an artificial system. The biological relevance of RMs is discussed in some particular cases referring to the confinement and crowding environment, molecular dynamics of water and cell membrane structure. The use of RMs in different range of applications seems to be more promising due to their structural and compositional flexibility, a high efficiency and selectivity being achieved. The advance in nanotechnology is based on developing new methods of nanomaterials synthesis and deposition. This review highlighting the advantages of using RMs in synthesis of nanoparticles with specific properties and in nano (bio)sensors design.

Ageing wine is a commonly practice used in winemaking since the quality and sensory profile increase due to the extractable compounds coming from wood by means of barrels or chips. The quantitative and qualitative compounds from wood depend on the species, its origins and the treatments applied in cooperages. Traditionally, oak wood species are most often used in cooperage, specifically Quercus alba, Known as American oak and Q. robur and Q. petraea both known as French oak. However, although this stage is very common for red wines, its use is still restricted in the case of white wines. However, this topic is particularly interesting, since due to the sensorial benefits of wood contact, the option for ageing white wines in barrels or chips is increasingly and widely chosen by winemakers. This review compiles the novel strategies applied to white wines by means of wood contact in the last years with the aim to increase wine quality and sensorial features.

Aflatoxins in feeds cause great health hazards to animals and in advance, to human. Potential of crude clays designated AC, KC, CC and MC and ashes VA and RA were evaluated for their capacity to adsorb aflatoxins B₁ (AFB₁), B₂ (AFB₂), G₁ (AFG₁) and G₂ (AFG₂) relative to a commercial binder Mycobinder^R (Evonik Industries AG) using in-vitro technique. On average, CC, VA, KC, MC, AC, RA and Mycobind^R adsorbed 39.9%, 51.3%, 61.5%, 62.0%, 72.6%, 84.7% and 98.1% of the total aflatoxins in buffered solution, respectively. The capacity of AC and RA was statistically (p<0.05) better in binding aflatoxins next to Mycobind^R. Capacity of the TBM and Mycobind^R to bind aflatoxins, seemed to follow the trend of their cation exchange capacity (CEC). The CEC (meq/100g) of CC, MC, KC, VA, AC, RA and Mycobind^R were 7.0, 15.4, 18.8, 25.4, 27.2, 27.2 and 38.9, respectively. On average 96.3%, 42.7%, 80.8% and 32.1% of AFB1, AFB2, AFG1 and AFG2 were adsorbed, respectively.  Binding capacity of the clays and ashes relative to Mycobind^R was about 100% for AC and RA, 50% for KC, MC and VA and 33.3% for CC.  The AC and RA seem to be promising resources in binding aflatoxins in solution.

In this work, silver nanoparticles (AgNPs) were synthesized rapidly and eco-friendlily using the extract of Mulberry leaves and aqueous solution of silver nitrate without any toxic chemical [1,2]. The Mulberry leaves extract acts as both reducing agent and stabilizing agent. The UV-Vis spectrum shows peak at 430 nm. The TEM image of synthesized AgNPs sample shows spherical shaped particles whose size range from 15 to 20 nm. TEM image of nano silver solution sample synthesized by microwave assisted method shows nearly spherical particles with an average particle size of 10 nm. The absorption UV-vis spectrum of silver nanoparticles synthesized by microwave assisted method (AgNPsmw) shows a sharp absorption band around 415 nm. After two month storage of AgNPsmw, the absorption spectrum of AgNPsmw was taken again. The UV-Vis spectrum shows negligible peak changes of silver nanoparticles have occurred after two months of storage. The synthesized AgNPs material could be used as an antimicrobial, used in the field of textile and in wastewater treatment.

This work is aiming to motivation on the prospect of evolving new thiazole dyes with respectable application properties, expected pharmacological activities. Curcumin Coupling with diverse diazonium salts of 2-amino thiazole derivatives as 2-aminobenzothiazole, 2- amino-5-phenylthiazole, 2 amino-5-methylthiazole and 2 amino-5-nitrothiazole to produce novel azo dyes. All synthesised dyes were completely confirmed their structures via elemental and spectroscopic techniques. The synthesised thiazole derivatives were examined for their “antimicrobial, anticancer and antioxidant” activities. All of the synthesized dyes were applied on synthetic fabrics as polyester and successively their dyeing properties, “light, washing, perspiration, rubbing and sublimation” fastness were evaluated. Prepared dyestuffs are suitable for dyeing polyester fabrics. It was initiate that all of prepared dyes own extraordinary colour hue, along with respectable fastness properties. Also the synthesised thiazole derivatives display moral pharmacology activity.

Positron emission tomography (PET) imaging of Colony Stimulating Factor 1 Receptor (CSF1R) is a new strategy for quantifying both neuroinflammation and inflammation in the periphery since CSF1R is expressed on microglia. AZ683 has high affinity for CSF1R (K_i = 8 nM; IC₅₀ = 6 nM) and >250-fold selectivity over 95 other kinases and, in this paper, we report the radiosynthesis of [¹¹C]AZ683 and initial evaluation of its use in CSF1R PET. [¹¹C]AZ683 was synthesized by ¹¹C-methylation of the desmethyl precursor with [¹¹C]MeOTf in 3.0% non-corrected activity yield (based upon [¹¹C]MeOTf), >99% radiochemical purity and high specific activity. Preliminary PET imaging with [¹¹C]AZ683 revealed no brain uptake in rodents and nonhuman primates suggesting that [¹¹C]AZ683 is a poor candidate for imaging neuroinflammation, but that it could still be useful for peripheral imaging of inflammation.

The three heat-induced coffee contaminants acrylamide, furfuryl alcohol (FA) and 5-hydroxymethylfurfural (HMF) were analyzed in a collective of commercial samples as well as in Coffea arabica seeds roasted under controlled conditions from very light Scandinavian style to very dark Neapolitan style profiles. Regarding acrylamide, average contents in commercial samples were lower than in a previous study in 2002 (196 compared to 303 µg/kg). The roasting experiment confirmed the inverse relationship between roasting degree and acrylamide content, i.e. the lighter the coffee the higher the acrylamide content. However, FA and HMF were inversely related to acrylamide and found in higher contents in darker roasts. Therefore, mitigation measures must consider all contaminants and not be focused isolatedly on acrylamide, specifically since FA and HMF are contained in much higher contents with lower margins of exposure compared to acrylamide.

As part of our ongoing silybin project, this study aims to introduce a basic nitrogen-containing group to 7-OH of 3,5,20-O-trimethyl-2,3-dehydrosilybin or 3-OH of 5,7,20-O-trimethyl-2,3-dehydrosilybin via an appropriate linker for in vitro evaluation as potential anti-prostate cancer agents. The synthetic approaches to 7-O-substituted-3,5,20-O-trimethyl- 2,3-dehydrosilybins through a five-step procedure and to 3-O-substituted-5,7,20-O-trimethyl-2,3- dehydrosilybins via a four-step transformation have been developed. Thirty-two nitrogen-containing derivatives of silybin have been achieved through these synthetic methods for the evaluation of their antiproliferative activities towards both androgen-sensitive (LNCaP) and androgen-insensitive prostate cancer cell lines (PC-3 and DU145) using WST-1 cell proliferation assay. These derivatives exhibited greater in vitro antiproliferative potency than silybin. Among them, 11, 29, 31, 37, and 40 were identified as five optimal derivatives with IC50 values in the range of 1.40–3.06 µM, a 17- to 52-fold improvement in potency as compared with silybin. All these five optimal derivatives can arrest the PC-3 cell cycle in the G0/G1 phase and promote PC-3 cell apoptosis. Derivatives 11, 37, and 40 are more effective than 29 and 31 in activating PC-3 cell apoptosis.

We describe the direct formation of mixed-phase (1T and 2H) MoS2 layers on Si as a photocathode via atomic layer deposition (ALD) for application in the photoelectrochemical (PEC) reduction of water to hydrogen. Without typical series-metal interfaces between Si and MoS2, our p-Si/SiOx/MoS2 photocathode showed efficient and stable operation in hydrogen evolution reactions (HERs). The resulting performance could be explained by spatially genuine device architectures in three dimensions (that is, laterally homo and vertically heterojunction structures). The ALD-grown MoS2 overlayer with the mixed-phase 1T and 2H homojunction passivates light absorber and surface states and functions as a monolithic structure for effective charge transport within MoS2. It is also beneficial in the operation of p-i-n heterojunctions with inhomogeneous barrier heights due to the presence of mixed-phase cocatalysts. The effective barrier heights reached up to 0.8 eV with optimized MoS2 thicknesses, leading to a 670 mV photovoltage enhancement without employing buried Si p-n junctions. The fast-transient behaviors via light illumination show that the mixed-phase layered chalcogenides can serve as efficient cocatalysts by depinning the Fermi levels at the interfaces. A long-term operation of ~ 70 h was also demonstrated in a 0.5 M H2SO4 solution.

One of the research priorities in atmospheric chemistry is to advance our understanding of heterogeneous reactions and their effect on the composition of the troposphere. Chemistry on aqueous surfaces is particularly important in this regard because of their ubiquity and expanse. They range from the surfaces of oceans (360 million km²), cloud and aerosol drops (~10 trillion km²) to the fluids lining the human lung (~200 m²). Typically, ambient air contains reactive gases that may affect human health, influence climate and participate in biogeochemical cycles. Despite their importance, reactions between gases and solutes at air-aqueous interfaces are not well understood. New, surface-specific techniques are required that detect and identify the intermediates and products of such reactions as they happen on liquids. This is a tall order because genuine interfacial reactions are faster than mass diffusion into bulk liquids, and may produce novel species at low concentrations. Herein, we review evidence that validates online pneumatic ionization mass spectrometry of liquid microjets dosed by reactive gases as a technique meeting such requirements. Next, we call attention to results obtained by this approach on reactions of ozone, nitrogen dioxide and hydroxyl radicals with various solutes on aqueous surfaces. The overarching conclusion is that the outermost layers of aqueous solutions are unique media, where equilibria shift and reactions proceed faster than, in some cases along different pathways from the bulk liquids. The fact that the rates and mechanisms of reactions at air-aqueous interfaces may not be deduced from experiments in bulk liquids opens new conceptual frameworks and lines of research, and adds an overlooked dimension to atmospheric chemistry.

Drinking water contamination of lead from various environmental sources, leaching consumer products and intrinsic water-pipe infrastructure is still today a matter of great concern. Therefore, new highly sensitive and convenient Pb²⁺ measurement schemes are necessary, especially for in-situ measurements at a low-cost. Within this work dye/ionophore/Pb²⁺ co-extraction and effective water phase de-colorization was utilized for highly sensitive lead measurements and sub-ppb naked-eye detection. A low-cost ionophore Benzo-18-Crown-6-ether was used, and a simple test-tube mix and separate procedure was developed. Instrumental detection limits were in the low ppt region (LOD=3, LOQ=10), and naked-eye detection was 500 ppt. Note, however, that this sensing scheme still has improvement potential as concentrations of fluorophore and ionophore were not optimized. Artificial tap-water samples, leached by a standardized method, demonstrated drinking water application. Implications for this method are convenient in-situ lead ion measurements.

Almost 50 papers on surface plasmon resonance biosensors, published between 2016 and mid-2018, are reviewed. Papers concerning the determination of large particles such as vesicles, exosomes, cancer cells, living cells, stem cells and microRNA are excluded, as these are covered by a very recent review. The reviewed papers are categorized into five groups, depending on the degree of maturity of the reported solution: ranging from simple marker detection to clinical application of a previously developed biosensor. Instrumental solutions and details of biosensor construction are analyzed, including the chips, receptors and linkers used, as well as calibration strategies. Biosensors with a sandwich structure containing different nanoparticles are considered separately, as are SPR applications for investigating the interactions of biomolecules. An analysis is also made of the markers determined using the biosensors. Concluding, there is shown to be a growing number of SPR applications in the solution of real clinical problems.

The method tsscds, recently developed in our group, discovers chemical reaction mechanisms with minimal human intervention. It employs accelerated molecular dynamics, spectral graph theory, statistical rate theory and stochastic simulations to uncover chemical reaction paths and to solve the kinetics at the experimental conditions. In the present review, its application to solve mechanistic/kinetics problems in different research areas will be presented. Examples will be given of reactions involved in photodissociation dynamics, mass spectrometry, combustion chemistry and organometallic catalysis. The source code can be downloaded from: http://forge.cesga.es/wiki/g/tsscds/HomePage

To obtain drop-in fuel properties from non-feed biomass, we herein report the catalytic hydrotreatment of microalgae biocrude, produced from hydrothermal liquefaction (HTL) of Spirulina. Our contribution focuses on the effect of temperature, initial H2 pressure, and residence time on the removal of heteroatoms (O and N). In contrast to common hydrotreating experimental protocols at batch scale, we devised a set of two-level factorial experiments and studied the most influential parameters affecting the removal of heteroatoms. It was found that up to 350 °C, the degree of deoxygenation (de-O) is mainly driven by temperature, whereas the degree of denitrogenation (de-N) also relies on initial H2 pressure and temperature-pressure interaction.Based on this, complete deoxygenation was obtained at mild operating conditions (350 °C), reaching a concurrent 47 % denitrogenation. Moreover, three optimized experiments are reported with 100 % removal of oxygen. In addition, the analysis by GC-MS and Sim-Dis gives insight to the fuel quality. The distribution of heteroatom N in lower (<340 °C) and higher (>340 °C) fractional cuts is studied by a fractional distillation unit following ASTM D-1160. Final results show that 63-68 % of nitrogen is concentrated in higher fractional cuts.

Now-a-days, the thrust area of materials’ research is to develop multifunctional materials, which have multiple properties in a single functional material. We are interested to develop multifunctional polysilanes having special functional properties such as optical activity and photoluminescence (PL) properties. In this investigation, poly(methyl phenyl silane) (PMPS) was integrated with a chiral unit and a photoactive unit by in situ photopolymerization of  (R)-N-(1-phenyl ethyl) methacrylamide (R-NPEMAM) and disperse red 1 methacrylate (DR1MA) monomer in the presence of PMPS. PMPS acted as a macrophotoinitiator and by UV exposure it produced macroradicals which initiated polymerization of chiral and photoactive monomers. Thus a block copolymer of PMPS-b-(R-NPEMAM-ran-DR1MA) was synthesized.The synthesized multifunctional organic inorganic hybrid polymer samples were characterized by FTIR and NMR spectroscopy. The molecular weights of the samples were measured by GPC analysis. The optical, chiroptical and photoluminescence properties were studied. The narrow band at about 1638 cm^-1 is due to C=O stretching vibration of -CONH- of the chiral unit.  A wide absorption peaks at 3444 cm^-1 is the characteristic of NH trans stretching vibration of secondary amide group. The asymmetric stretching of NO₂ group appeared at 1481 cm^-1 and the characteristic peak at 1427 cm^-1 was observed due to azo (-N=N-) group stretching of DR1MA unit. The Si-Si band of PMPS appeared at about 462 cm^-1 in FTIR spectra. The optical absorbance observed at 272 nm is due to π-π* transition of aromatic ring and at 330 nm corresponds to σ-σ* transition of Si-Si bond. The other electronic absorption observed in the visible region at 475 nm corresponds to the combined contribution of n-π* and π-π* transition of DR1MA unit. The photoluminescence properties of such polymers were studied for the variation of concentration of the polymer solution and variation with excitation energy such as 275 nm, 325 nm and 475 nm in THF solvent. Such synthesized multifunctional photoactive organic-inorganic polymers having unusual optical, chiroptical and photoluminescence property may find novel optoelectronic (friend foe identification and secretive code identification) applications.

DNA double-strand breaks (DSBs) are deleterious lesions that are generated in response to ionizing radiation or replication fork collapse that can lead to genomic instability and cancer.  Eukaryotes have evolved two major pathways, namely homologous recombination (HR) and non-homologous end joining (NHEJ) to repair DSBs.  Whereas the roles of protein-DNA interactions in HR and NHEJ have been fairly well defined, the functions of small and long non-coding RNAs and RNA-DNA hybrids in the DNA damage response is just beginning to be elucidated.  This review summarizes recent discoveries on the identification of non-coding RNAs and RNA-mediated regulation of DSB repair

New ligand platforms of the type p- or m-Ph{-CR(3,6-tBu2Flu)(Cp)}2 (para-, R = Me (2a), H (2b); meta-, R = Me (2c)) were synthesized via nucleophilic addition of the 3,6-tBu2-fluorenyl-anion onto the parent phenylene-bridged difulvenes (1a‒c). The corresponding discrete homodinuclear zirconium and hafnium bis(dichloro ansa-metallocene) complexes, Ph[{-CR(3,6-tBu2Flu)(Cp)}MCl2]2 (p-, R = Me (3a-Zr2, 3a-Hf2), R = H (3b-Zr2); m-, R = Me (3c-Zr2) were prepared by salt metathesis reactions. An attempt to generate in situ a heterodinuclear complex 3a-Zr-Hf was also undertaken. For the first time, Atmospheric Pressure PhotoIonization (APPI) mass-spectrometric data were obtained for all dinuclear compounds and found to be in excellent agreement with the simulated ones. Preliminary studies on the catalytic performances of these dinuclear complexes, upon activation with MAO, in ethylene homopolymerization and ethylene/1-hexene copolymerization revealed a few differences as compared to those of the monometallic analogues. In particular, slightly lower molecular weights and greater formation of short methyl and ethyl branches were obtained with the dinuclear systems.

The development of novel porous composite materials for organic dye degradation and removal has received increasing attention due to water contamination problem. In this paper, hydrothermal synthesized nano zeolite A have been encapsulated with porous periodic mesoporous organosilica (PMO) through a simple modified StÖber method an organosilane-directed growth-induced etching strategy, the obtained yolk-shell structured sample was further functionalized by the impregnation of copper, realizing the composite material with hierarchical porous and catalytic properties. The morphology, porosity and metal content of the zeolite Cu/A and Cu/[email protected] were fully characterized. As compared to the parent material, the composite Cu/[email protected] have an efficient adsorption and catalytic degradation performance on methylene blue (MB), the removal efficiency reached as high as 95% of 60 mg/L MB with 10min. These novel structured porous composites may have great potential for adsorption and degradation application including waste effluents.

Photoelectrochemical water splitting is a promising field for sustainable energy production using hydrogen. Development of efficient catalysts is essential for resourceful hydrogen production. The most efficient catalysts reported to date have been extremely precious rare-earth metals. One of the biggest hurdles in this research area is the difficulty of developing highly efficient catalysts comparable to the noble metal catalysts. Here, we report that non-noble metal dichalcogenide (Co₃Se₄) catalysts made using a facile one-pot electrodeposition method, showed highly efficient photoelectrochemical activity on a Si photocathode. To enhance light collection and enlarge its surface area even further, we implemented surface nano-structuring on the Si surface. The nano-structured Si photoelectrode has an effective area greater than that of planar silicon and a wider absorption spectrum. Consequently, this approach exhibits reduced overvoltage as well as increased photo-catalytic activity. Such results show the importance of controlling the optimized interface between the surface structure of the photoelectrode and the electrodeposited co-catalyst on it to improve catalytic activity. This should enable other electrochemical reactions in a variety of energy conversion systems.

(R)-1-(4-Amino-3,5-dichlorophenyl)-2-bromoethan-1-ol has been synthesised in 93% enantiomeric excess (ee) by asymmetric reduction of the corresponding ketone catalysed by a ketoreductase and NADPH as the co-factor in DMSO. (S)-N-(2,6-Dichloro-4-(1-hydroxyethyl)phenyl)acetamide has been synthesised in >98% ee by the same system. Both synthons are potential precursors for clenbuterol enantiomers. Clenbuterol is a β₂-agonist used in veterinary treatment of asthma in several countries. The drug is listed on the World Anti-doping Agency’s Prohibited list due to its effect on increased protein synthesis in the body. However, racemic clenbuterol has recently been shown to reduce the risk of Parkinson’s disease. In order to reveal which one (or both) of the enantiomers that cause this effect, the pure enantiomers need to be studied separately. Our biocatalytic approach in order to obtain enantiopure clenbuterol should be applicable to industrial scale.

NiFe alloy nanoparticles/graphene oxide hybrid (NiFe/GO) was prepared for electrochemical glucose sensing. The as-prepared NiFe/GO hybrid was characterized by transmission electron microscopy (TEM) and X-ray diffraction (XRD). The results indicated that NiFe alloy nanoparticles can be successfully deposited on GO. The electrochemical glucose sensing performance of the as-prepared NiFe/GO was studied by cyclic voltammetry and amperometric measurement. Results showed that NiFe/GO modified glassy carbon electrode had sensitivity of 173 μA mM⁻¹cm⁻² for glucose sensing with a linear range up to 5 mM, which was superior to commonly used Ni nanoparticles. Furthermore, high selectivity for glucose detection can be achieved by NiFe/GO. All the results demonstrated that NiFe/GO hybrid was promising for using in electrochemical glucose sensing.

A supramolecular host-guest interaction and sensing between cationic pillar[5]arenes (CP5) and L-carnitine were developed by the competitive host-guest recognition for the first time. The fluorescence sensing platform was constructed by CP5 functionalized Au nanoparticles ([email protected]) as receptor and probe (rhodamine 123, R123), which shown a high sensitivity and selectivity to L-carnitine detection. Due to the property of the negative charge and molecular size of L-carnitine, it can be highly captured by the CP5 via electrostatic interactions and hydrophobic interactions. The mechanism of host-guest between PP5 and L-carnitine was studied by ¹H NMR and molecular docking, which indicated more affinity binding force of PP5 with L-carnitine. Therefore, a selective and sensitive fluorescent method was developed. It has a linear response of 0.1–2.0 and 2.0–25.0 μM and a detection limit of 0.067 μM (S/N = 3) for L-carnitine. The fluorescent sensing platform was also used to detect L-carnitine in human serum and milk samples, which provided potential applications of detection drugs of abuse, and had path for guarding a serious food safety issues.   

DNA double-strand breaks (DSBs) are deleterious lesions that are generated in response to ionizing radiation or replication fork collapse that can lead to genomic instability and cancer.  Eukaryotes have evolved two major pathways, namely homologous recombination (HR) and non-homologous end joining (NHEJ) to repair DSBs.  Whereas the roles of protein-DNA interactions in HR and NHEJ have been fairly well defined, the functions of small and long non-coding RNAs and RNA-DNA hybrids in the DNA damage response is just beginning to be elucidated.  This review summarizes recent discoveries on the identification of non-coding RNAs and RNA-mediated regulation of DSB repair

Membrane Inlet Mass Spectrometry (MIMS) was used to analyze monochloramine solutions (NH₂Cl) and ammonia solutions in a compact FTICR. Chemical ionization enables identification and quantification of the products present in the permeate. The responses of protonated monochloramine and ammonium increase linearly with the solution concentration. The enrichments were respectively 1.2 and 5.5. Pervaporation is dependent on pH and only the basic form of ammonia NH₃ pervaporates through the membrane. Unexpectedly, the small ammonia molecule permeated very slowly. It could be due to interactions with water molecules inside the membrane that create clusters. Moreover, NH₂Cl solutions, in addition to the NH₃Cl⁺ signal, presented a strong NH₄⁺ signal at m/z 18.034 . Ammonia presence in the low-pressure zone before ionization is probable as NH₄⁺ was detected with all the precursors used, particularly CF₃⁺ and trimethylbenzene that presents a proton affinity higher than monochloramine. Ammonia may be formed inside the membrane due to the fact that NH₂Cl is unstable and may react with the water present in the membrane. Those results highlight the need for caution when dealing with chloramines in MIMS and more generally with unstable molecules.

Now-a-days, the thrust area of materials’ research is to develop multifunctional materials, which have multiple properties in a single functional material. We are interested to develop multifunctional polysilanes having special functional properties such as optical activity and photoluminescence (PL) properties. In this investigation, poly(methyl phenyl silane) (PMPS) was integrated with a chiral unit and a photoactive unit by in situ photopolymerization of  (R)-N-(1-phenyl ethyl) methacrylamide (R-NPEMAM) and disperse red 1 methacrylate (DR1MA) monomer in the presence of PMPS. PMPS acted as a macrophotoinitiator and by UV exposure it produced macroradicals which initiated polymerization of chiral and photoactive monomers. Thus a block copolymer of PMPS-b-(R-NPEMAM-ran-DR1MA) was synthesized.The synthesized multifunctional organic inorganic hybrid polymer samples were characterized by FTIR and NMR spectroscopy. The molecular weights of the samples were measured by GPC analysis. The optical, chiroptical and photoluminescence properties were studied. The narrow band at about 1638 cm^-1 is due to C=O stretching vibration of -CONH- of the chiral unit.  A wide absorption peaks at 3444 cm^-1 is the characteristic of NH trans stretching vibration of secondary amide group. The asymmetric stretching of NO₂ group appeared at 1481 cm^-1 and the characteristic peak at 1427 cm^-1 was observed due to azo (-N=N-) group stretching of DR1MA unit. The Si-Si band of PMPS appeared at about 462 cm^-1 in FTIR spectra. The optical absorbance observed at 272 nm is due to π-π* transition of aromatic ring and at 330 nm corresponds to σ-σ* transition of Si-Si bond. The other electronic absorption observed in the visible region at 475 nm corresponds to the combined contribution of n-π* and π-π* transition of DR1MA unit. The photoluminescence properties of such polymers were studied for the variation of concentration of the polymer solution and variation with excitation energy such as 275 nm, 325 nm and 475 nm in THF solvent. Such synthesized multifunctional photoactive organic-inorganic polymers having unusual optical, chiroptical and photoluminescence property may find novel optoelectronic (friend foe identification and secretive code identification) applications.

DNA double-strand breaks (DSBs) are deleterious lesions that are generated in response to ionizing radiation or replication fork collapse that can lead to genomic instability and cancer.  Eukaryotes have evolved two major pathways, namely homologous recombination (HR) and non-homologous end joining (NHEJ) to repair DSBs.  Whereas the roles of protein-DNA interactions in HR and NHEJ have been fairly well defined, the functions of small and long non-coding RNAs and RNA-DNA hybrids in the DNA damage response is just beginning to be elucidated.  This review summarizes recent discoveries on the identification of non-coding RNAs and RNA-mediated regulation of DSB repair

Chitosan decorated copper nanoparticles catalysts (CSCuNPs) were synthesized via reduction methods utilizing green protocol. The CSCuNPs catalysts were tested for the synthesis of quinoline derivatives utilizing one-pot multicomponent reaction (MCR) under ultrasonic irradiation. The best catalyst (Cu-CS-NPs) that provided good conversion reaction yield and high turnover frequency (TOF) was characterized using FTIR, TGA, XRD, TEM and XPS techniques. Generalization of the scope of the proposed catalytic process was studied using different aldehydes. Excellent products yield and high TOF in even shorter reaction time (~5 min) was attained. Recyclability performance of the catalyst over five times re-use without detectable loss in product yield was recorded. The current method is green process utilizing environmentally benign catalyst and considered to be promising sustainable protocol for the synthesis of fine chemicals.

The use of fluoride (F^-) for decreasing the prevalence and incidence of tooth decay was the greatest worldwide preventive public health measure of the 20th century. There have been controversial reports about the benefits of the use of F^-, because in small amounts it helps prevent dental caries, but in high concentrations it can be potentially toxic and harmful to dental and systemic health. Since the mid-20th century, F^- has been studied by toxicologists, looking at its deleterious effects in human populations. During the last decade, the interest on the undesirable effects has resurfaced because of the knowledge that it interacts with the cellular system, even in low doses, with a very small safety margin. Acute ingestion of toxic amounts of fluoride can cause corrosive gastric mucosa injury. Also respiratory effects such as bleeding, pulmonary edema, tracheostomy and shortness of breath, have been observed in individuals who inhale hydrogen fluoride. Some researchers had shown that F^- is an oxidizing agent and a well-known reversible enzymatic inhibitor that interferes with the enzyme activity of at least 80 proteins, can altered the intracellular redox equilibrium, lipid peroxidation, as well as, alteration in the gene expression and apoptosis induction. The primary purpose of this review is to examine findings of the action of inorganic F^-, and an overview of hard and soft tissue disturbances, known as fluorosis. The goal of this review is to enhance understanding of the mechanisms by which F^- affects cells with an emphasis on human tissue-specific events.

Convenient labeling of proteins is important for observing its function under physiological conditions.  In tissues particularly, heptamethine cyanine dyes (Cy-7) are valuable because they absorb in near infrared (NIR) region (750 – 900 nm) where light penetration is maximal.  In this work, we found Cy-7 dyes with a meso-Cl functionality covalently binding to proteins with free Cys residues under physiological conditions (aqueous environments, at near neutral pH, and 37 °C).  It transpired that the meso-Cl of the dye was displaced by free thiols in protein, while nucleophilic side-chains from amino acids like Tyr, Lys, and Ser did not react.  This finding shows a new possibility for convenient and selective labeling of proteins with near-IR fluorescent probes.

Trans platinum complexes have been the landmark in unconventional drugs prompting the development of innovative structures that might exhibit chemical and biological profiles different to cisplatin. Iodido complexes made a new turning point in the platinum drug design field since their cytotoxicity was reevaluated and reported. In this new study, we have synthesized and evaluated diodido complexes bearing aliphatic amines and pyridines in trans configuration. X-ray diffraction support the structural characterization. Their cytotoxicity has been evaluated in tumor cell lines such as SAOS-2, A375, T-47D and HCT116. Moreover, we report their solution behavior and reactivity with biological models. UVA irradiation induces an increase in their reactivity towards model nucleobase 5´-GMP in early stages, and promotes the release of the pyridine ligand (spectator ligand) at longer reaction times. Density Functional calculations have been performed and the results are compared with our previous studies with other iodido derivatives.

Theoretical approaches to calculate pKa values for Brønsted acids is a challenging task that, most of the time, involves sophisticated and time-consuming methods. Therefore, heuristic approaches are efficient and appealing methodologies to approximate these values. Herein, by considering the electrostatic potential on acidic hydrogen atoms in a similar fashion that a σ–hole is defined, we calculated the maximum surface potential, V_S,max, and used it as a descriptor to correlate it with experimental acidity constants. These values were calculated using the CPCM implicit solvent model (water) with six different methods: five density functionals and the Møller–Plesset second order perturbation theory. Six different basis sets were combined with each method in order to benchmark a total of thirty-six levels of theory. Overall, 1080 calculations were performed and found to correlate with experimental data. The ωB97X-D/6-31+G(d,p) level of theory stands as the best one for consistently reproduce the reported pKa values.

Vitamin B2, also known as riboflavin (RF) is an essential micronutrient for human health and must be obtained from dietary sources. Plants biosynthesize riboflavin and are important dietary sources of vitamin B2 for humans. Our present study reports sensitive detection of Vitamin B2 in widely consumed for tea infusions, namely black, green, sage and rosemary tea infusions, by a capillary electrophoresis method combined with laser induced fluorescence detection. Moreover, the correlation between Vitamin B2 contents of tea plants with their total phenolics (TPs) and antioxidant capacity are evaluated in this study. Whereas green teas have the highest TPs and antioxidant capacity, the highest RF contents are in sage infusions. The RF contents range between 0.34 and 10.36 µg/g for all tea samples studied. Comparing RF contents of tea samples found in this study to the RF contents of known RF sources, tea infusions are proposed as important dietary sources of Vitamin B2.

The antioxidant, antimicrobial, antiproliferative, and enzyme inhibitory properties of five extracts from aerial parts of Salvia pachyphylla were examined to assess the prospective of this plant as a source of natural products with therapeutic potential. Those properties were analyzed performing a set of standard assays. The extract obtained with dichloromethane showed the most variety of components, as yielded promising results in all completed assays. Furthermore, the extract obtained with ethyl acetate exhibited that greatest antioxidant activity as well as the best xanthine oxidase inhibitory activity. Remarkably, both extracts obtained with n-hexane or dichloromethane revealed significant antimicrobial activity against the Gram-positive bacteria; also, they showed greater antiproliferative activity against three representative cell lines of the most common types of cancers in women worldwide, and against a cell line that exemplifies cancers that typically develop drug resistance. Despite that other extracts were less active, such as the methanolic or aqueous, their results are promising for the isolation and identification of novel bioactive molecules. 

Platinum(II) complexes have been found to be effective against cancer cells. Cisplatin curbs cell replication by interacting with the deoxyribonucleic acid (DNA), eventually leading to cell death and reducing cell proliferation. In order to investigate the ability of platinum complexes to affect cancer cells, two examples from the class of polyflurophenylorganoamidoplatinum(II) complexes were synthesised and tested on isolated DNA. The two compounds trans-[N,N’-bis(1,2,3,5,6-pentafluorophenyl)ethane-1,2-diaminato(1-)](2,3,4,5,6-pentafluorobenzoato)(pyridine)platinum(II) (PFB), and trans-[N,N’-bis(1,2,3,5,6-pentafluorophenyl)ethane-1,2-diaminato(1-)](2,4,6-trimethylbenzoato)(pyridine)platinum(II) (TMB) were compared with cisplatin through their reaction with DNA. Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) spectroscopy was applied to analyse the interaction of the Pt^(II) complexes with DNA in the hydrated, dehydrated and rehydrated state. These were compared with control DNA in acetone/water (PFB, TMB) and isotonic saline (cisplatin) under the same conditions. Principle Component Analysis (PCA) was applied to compare the ATR-FTIR spectra of the untreated control DNA with spectra of PFB and TMB treated DNA samples. Disruptions in the conformation of DNA treated with the Pt^(II) complexes upon rehydration were mainly observed by monitoring the position of the IR-band around 1711 cm^-1 assigned to the DNA base-stacking vibration. Furthermore, other intensity changes in the phosphodiester bands of DNA at ~1234 cm^-1 and 1225 cm^-1 and shifts in the dianionic phosphodiester vibration at 966 cm^-1 were observed. The isolated double stranded DNA (dsDNA) or single stranded DNA (ssDNA) showed different structural changes when incubated with the studied compounds. PCA confirmed PFB had the most dramatic effect by denaturing both dsDNA and ssDNA. Both compounds, along with cisplatin, induced changes in DNA bands at 1711, 1088, 1051 and 966 cm^-1 indicative of DNA conformation changes. The ability to monitor conformational change with infrared spectroscopy paves the way for a sensor to screen for new anticancer therapeutic agents.

The craft beers are outlined as a distinctively flavored, brewed and distributed regionally, using top-fermenting (ale) yeast, bottom-fermenting (lager) yeast or spontaneously fermentation. Craft beers are largely consumed and produced in Brazil and presents great level of polyphenols, which would affect the consumer’s preference. In this way, we analyzed the relation between polyphenols, bitterness and composition of main different styles of craft beers and the consumer´s preference. Six different styles were analyzed according its polyphenol content, bitterness, chemical composition, sensory profile and preference. For preference, a panel with 62 non-trained assessors was used. For sensory profile, the quantitative descriptive analysis was performed, using expert assessors (n = 8). The preferred style was Classic American Pilsner and the style less preferred was Standard American Lager. The craft beer more preferred showed a decreased bitterness (9.52), polyphenol content (0.61 mg EAG/mL), total solids (6.75 ºBrix) and turbidity (7.27 NTU). This beer exhibited reduced sensory notes of malty, fruity, smoked, hoppy and phenolic, but a higher perception of floral, sweet and yeast notes. The bitter attribute has a reduced perception. This study advances understanding the sensory profile and complexity of craft beers styles from Southern Brazilian.

The possibilities of manufacturing batteries with Nafion 117 membranes in the Na⁺-form intercalated by mixtures of non-aqueous organic solvents used both as electrolyte, separator and binder were investigated. Electrochemical stability of various organic solvent mixtures based on N,N-dimethylacetamide, ethylene carbonate, propylene carbonate, tetrahydrofuran was characterized. It was shown that sodium battery based on Nafion-Na membrane intercalated by mixture of ethylene carbonate ‑ propylene carbonate with Na₃V_1.9Fe_0.1(PO₄)₃/C positive electrode is characterized by a discharge capacity of ca. 110 mAh g^-1 (C/10) at room temperature and shows the ability to cycle for a long time. Batteries with Nafion membrane electrolytes, containing N,N-dimethylacetamide were characterized by capacity fading during cycling, which is due to the interaction of N,N-dimethylacetamide and a negative sodium electrode.

The Biginelli reaction is a highly versatile reaction, which leads to dihydropyrimidinones/thiones. This scaffold is reported as being a privileged structure due to its ability to interact with biological targets. Synthesis of ethyl 4-(2-fluorophenyl)-6-methyl-2-thioxo-1-(p-tolyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate was achieved through the Biginelli reaction using a functionalized thiourea. In silico studies demonstrated that the compound title showed good potential for interacting with ecto-5’-nucleotidase, which has been considered as a target in designs for anti-cancer drugs.

As a part of our ongoing research on endophytic fungi, we have isolated a sesterterpene mycotoxin, fusaproliferin (FUS), from Fusarium solani strain associated with the plant Aglaonema hookerianum Schott. FUS showed rapid and sub-micromolar IC₅₀ against pancreatic cancer cell lines. Time dependent survival analysis and microscopy imaging showed rapid morphological changes in cancer cell lines 4 hours after incubation with FUS. This provides a new chemical scaffold that can be further developed to obtain more potent synthetic agents against pancreatic cancer.

Molecular dynamics(MD) simulations are playing an increasingly important role in structure-based drug discovery (SBDD). Here we review the use of MD for proteins in aqueous solvation, organic/aqueous mixed solvents (MDmix) and with small ligands, to the classic SBDD problems: binding mode and binding free energy predictions. The simulation of proteins in their condensed state reveals the solvent structure and preferential interaction sites (hot spots) on the protein surface. This information is largely transferable across all classes of protein ligands (from water to drugs) and can be used very effectively to understand ligand recognition and improve the predictive capability of well-established methods such as molecular docking. MD simulations for protein and drug or drug-like compounds are now being used but are still computationally expensive and can only be applied to specific cases. On the other hand, MDmix simulations can now be used in SBDD and we will describe the latest developments and implementations. We expect to see an increase in the application of these techniques to a plethora of protein targets to identify new drug candidates with the advent of new tools and faster computers.

The study compared antibacterial potential of hydrolysates of casein and alpha-lactalbumin from cow and goat milk on diarrhea-causing Escherichia coli and Staphylococcus aureus. Milk samples were aseptically obtained from lactating cows and goats. The samples were skimmed; casein was isolated using acetic acid and alpha-lactalbumin by filtrate thermoprecipitation at 75 °C. 50% of each isolate was reconstituted in a buffer and hydrolyzed with papain at 55 °C for 2 hours. The hydrolysates were heated to 75 °C to inactivate papain, cooled and their antibacterial activity determined by disc diffusion method. Results showed alpha-lactalbumins had higher degrees of hydrolysis and antibacterial activity than caseins; goat alpha-lactalbumin had the highest antibacterial activity with mean inhibition zones of 19.60 mm and 19.50 mm on E. coli and S. aureus. Cow alpha-lactalbumin inhibited E. coli more than S. aureus with inhibition zones of 16.80 mm and 12.50 mm. Cow and goat milk casein hydrolysates inhibited E. coli with mean inhibition zones of 8.00 mm and 10.90 mm and inhibited S. aureus with inhibition zones of 4.13 mm and 1.90 mm respectively. The research showed that the milk hydrolysates can be a source of antibiotics for diarrhea treatment. Research should be done to establish the peptide fractions associated with the observed bioactivity.