ARTICLE
|
doi:10.20944/preprints202109.0138.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
Agaricus Bisporus; Button Mushroom; Molecular docking; PyRx software; BIOVIA Discovery studio
Online: 8 September 2021 (10:14:03 CEST)
ARTICLE
|
doi:10.20944/preprints202010.0430.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Conjugates compounds; insulin; docking; ADME
Online: 21 October 2020 (10:45:49 CEST)
ARTICLE
|
doi:10.20944/preprints202112.0296.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Plasmodium falciparum dihydroorotate dehydrogenase; fragment-based drug design; 2D-QSAR; DFT calculation; Lead optimization; Induced Fit docking
Online: 20 December 2021 (09:39:42 CET)
ARTICLE
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
azolines synthesis; quorum sensing; Chromobacterium violaceum CV026; molecular docking; molecular dynamics
Online: 6 May 2019 (08:59:08 CEST)
ARTICLE
|
doi:10.20944/preprints202210.0302.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
poxviruses; monkeypox virus; envelope proteins; drug repurposing; bioactive phytochemicals; molecular docking, molecular simulation
Online: 20 October 2022 (09:32:02 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0619.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
wound healing; natural compound; excisional mouse model; molecular docking; dynamic molecular; caryophyllene; cytokines; digital histology
Online: 20 April 2023 (07:42:54 CEST)
ARTICLE
|
doi:10.20944/preprints201912.0247.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
anthrax; lead compounds; molecular dynamics; docking
Online: 19 December 2019 (07:06:38 CET)
ARTICLE
|
doi:10.20944/preprints202305.1669.v1
Subject:
Biology And Life Sciences,
Plant Sciences
Keywords:
Phytometabolites; ethnobotany; polyphenols; antiviral activity; molecular docking
Online: 24 May 2023 (02:30:24 CEST)
ARTICLE
|
doi:10.20944/preprints202311.0509.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
CFTR; cystic fibrosis; cystic fibrosis transmembrane conductance regulator; docking; molecular dynamics; curcumin; CFTR modulators
Online: 8 November 2023 (04:12:50 CET)
ARTICLE
|
doi:10.20944/preprints202012.0013.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Thermolysin; Antibacterial agents; Docking; Molecular dynamics; MM-PBSA, ADME-Tox.
Online: 1 December 2020 (10:48:09 CET)
ARTICLE
|
doi:10.20944/preprints202102.0525.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
HIV-RT; ribonuclease H; dual inhibitors; docking; putative binding
Online: 23 February 2021 (15:51:40 CET)
ARTICLE
|
doi:10.20944/preprints202210.0398.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Perfluorinated derivatives; Nucleophilic Aromatic Substitution; Bioconjugation; IR and 19F-NMR simulations; Molecular Docking
Online: 26 October 2022 (04:01:55 CEST)
ARTICLE
|
doi:10.20944/preprints202105.0348.v1
Subject:
Biology And Life Sciences,
Parasitology
Keywords:
Pistacia atlantica leaves; L. infantum; L. major; promastigote; antileishmanial; Masticadienonic acid, 3-Methoxycarpachromene; molecular docking.
Online: 14 May 2021 (15:36:40 CEST)
ARTICLE
|
doi:10.20944/preprints202102.0397.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
pyrazolopyrimidinone; hydrazide-hydrazone; antitumor lead compound; cytotoxic activity; antiproliferative activity; molecular docking; epidermal growth factor receptor; G-quadruplex DNA; KRAS; circular dichroism
Online: 17 February 2021 (14:05:44 CET)
ARTICLE
|
doi:10.20944/preprints202301.0305.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Covid-19; Deoxy-D-glucose; molecular docking; ADMET
Online: 17 January 2023 (09:32:43 CET)
ARTICLE
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Kinase Inhibitor; NEK2; Chemoresistance; Avicennia marina; Marine compounds; Molecular docking; Cancer
Online: 7 June 2020 (11:16:35 CEST)
ARTICLE
|
doi:10.20944/preprints202201.0046.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
voltage-gated sodium channels; cardiac sodium channels; SCN5A; veratridine; toxins; molecular docking; Rosetta; electrophysiology; site-directed mutagenesis
Online: 5 January 2022 (18:02:52 CET)
ARTICLE
|
doi:10.20944/preprints202211.0031.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
GPCRs; Kappa opioid receptor; Salvinorin A; Natural products; docking; molecular dynamics simulations; dynophores
Online: 1 November 2022 (14:20:16 CET)
ARTICLE
|
doi:10.20944/preprints202203.0328.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
Zika Virus; Flavonoids; Azadirachta indica; Molecular Docking; Molecular Dynamics Simulation; Binding free energy
Online: 24 March 2022 (09:31:59 CET)
ARTICLE
|
doi:10.20944/preprints201912.0083.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
hydrogenases; hydrogen fuel cells; homology modeling; fes clusters; transmembrane helices; molecular docking; molecular tunnels
Online: 6 December 2019 (11:47:06 CET)
ARTICLE
|
doi:10.20944/preprints202205.0143.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
Marburg virus disease (MVD); Vaccine design; Immunoinformatic; Molecular Docking Study.
Online: 10 May 2022 (14:16:20 CEST)
ARTICLE
|
doi:10.20944/preprints202212.0299.v1
Subject:
Biology And Life Sciences,
Immunology And Microbiology
Keywords:
Leptospirosis; Multi-epitope vaccine; immuno-informatics; T-cell epitope; B-cell epitope; docking; molecular dynamic simulation
Online: 16 December 2022 (08:15:24 CET)
ARTICLE
|
doi:10.20944/preprints202206.0201.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
human coronaviruses; envelope protein; PDZ-binding motif (PBM), homology-based modelling; docking; HADDOCK; protein-protein interaction; PALS1; pathogenesis; SARS-CoV-2
Online: 14 June 2022 (09:52:47 CEST)
ARTICLE
|
doi:10.20944/preprints202208.0439.v1
Subject:
Biology And Life Sciences,
Agricultural Science And Agronomy
Keywords:
acetylcholine binding protein; acetylcholinesterase; green pesticide, molecular docking
Online: 26 August 2022 (03:21:21 CEST)
ARTICLE
|
doi:10.20944/preprints202307.1457.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Anti-diabetic; Alpha amylase; Adhatoda vasica; Molecular docking
Online: 21 July 2023 (10:09:28 CEST)
ARTICLE
|
doi:10.20944/preprints202011.0206.v1
Subject:
Biology And Life Sciences,
Cell And Developmental Biology
Keywords:
Protein complexes; Docking
Online: 5 November 2020 (10:24:06 CET)
ARTICLE
|
doi:10.20944/preprints202306.1793.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
bioactive compounds; black sea cucumbers; cancer; drug-target interactions; machine learning; molecular docking
Online: 26 June 2023 (10:36:43 CEST)
ARTICLE
|
doi:10.20944/preprints202312.1302.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
SLC15 family; SLC15A4; PHT1; solid supported membrane electrophysiology (SSME); functional characterization; substrate selectivity; pH dependence; molecular docking
Online: 18 December 2023 (13:29:59 CET)
ARTICLE
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
3,4-dimethoxy-β-nitrostyrene derivatives; antimicrobial agent; PTP1B; molecular docking
Online: 20 July 2020 (11:31:48 CEST)
REVIEW
|
doi:10.20944/preprints202304.1239.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
Cervical cancer; Human papillomavirus (HPV); Photodynamic therapy (PDT); Squamous in-traepithelial neoplasia; Bibliometric analysis; Molecular Docking; Fullerene
Online: 30 April 2023 (02:31:30 CEST)
ARTICLE
|
doi:10.20944/preprints202212.0329.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Mixed-Ligands; DFT Calculations; HOMO; LUMO; Antimicrobial; Antioxidant Assays; and Molecular Docking Analysis
Online: 19 December 2022 (07:43:08 CET)
ARTICLE
|
doi:10.20944/preprints202308.1856.v1
Subject:
Biology And Life Sciences,
Parasitology
Keywords:
chalcones; anti-leishmanial activity; molecular docking; molecular dynamic
Online: 28 August 2023 (10:27:43 CEST)
ARTICLE
|
doi:10.20944/preprints202212.0008.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
COVID-19; molecular docking; ADMET; marine natural products; Chrysophaentin A; Hymenidin
Online: 1 December 2022 (03:51:30 CET)
ARTICLE
|
doi:10.20944/preprints202304.0563.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Hevein-lectins; Selaginella moellendorffii; SARS-CoV-2, Spike protein; Docking; Variants
Online: 19 April 2023 (07:44:58 CEST)
ARTICLE
|
doi:10.20944/preprints202109.0475.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
food bioactive compunds; stokes aster ethanolic extarcts; health effects; antiproliferative activity; Caco2 cells; docking; human tankyrase 1
Online: 28 September 2021 (14:23:04 CEST)
ARTICLE
|
doi:10.20944/preprints202110.0384.v1
Subject:
Medicine And Pharmacology,
Psychiatry And Mental Health
Keywords:
thiadizines; serotonin transporter (SERT); serotonin-1A receptor; serotonin-3 receptor; docking; docking energy; binding affinity; binding mechanism; c-Fos; immunohistochemistry; electrophysiology
Online: 26 October 2021 (12:32:43 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0869.v1
Subject:
Chemistry And Materials Science,
Food Chemistry
Keywords:
Curcuma longa; curcumins; PTP1B; anti-diabetes; α-glucosidase; turmeric; molecular docking simulation.
Online: 25 April 2023 (03:08:59 CEST)
ARTICLE
|
doi:10.20944/preprints202210.0055.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
metapneumovirus; molecular docking; phenolic compounds; glycosides; ellagic acid; RNA-dependent RNA-polymerase
Online: 6 October 2022 (08:40:19 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0082.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
COVID-19; drug repurposing; methotrexate; EXSCALATE; virtual screening; molecular docking; antiviral activity; SARS-CoV-2; viral entry; nsp13
Online: 6 April 2023 (09:21:51 CEST)
ARTICLE
|
doi:10.20944/preprints202107.0172.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
cell-free membrane protein expression; translation enhancer; translation initiation; ribosome docking site; sequence design.
Online: 7 July 2021 (10:20:44 CEST)
ARTICLE
|
doi:10.20944/preprints202303.0502.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Tuberculosis; Biscoumarins; Ligand molecules; DprE1; Anti-tuberculosis activity; Molecular docking; MD Simulation; Cytotoxicity
Online: 29 March 2023 (04:21:45 CEST)
ARTICLE
|
doi:10.20944/preprints202111.0568.v2
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Graptopetalum paraguayense E. Walter; anti-HSV activities; hydroxybenzoic (phenolic) acids; molecular docking; DFT.
Online: 15 December 2021 (10:58:46 CET)
ARTICLE
|
doi:10.20944/preprints202304.1069.v1
Subject:
Biology And Life Sciences,
Neuroscience And Neurology
Keywords:
dopamine receptor; subtype selectivity; GPCR; in silico; molecular docking; secondary binding pocket; in vitro; HTRF
Online: 27 April 2023 (10:10:51 CEST)
ARTICLE
|
doi:10.20944/preprints202310.1486.v1
Subject:
Medicine And Pharmacology,
Epidemiology And Infectious Diseases
Keywords:
heparan sulfate; enoxaparin; coronavirus; SARS-CoV-2; ACE2, absorption inhibition; molecular docking
Online: 24 October 2023 (08:12:50 CEST)
ARTICLE
|
doi:10.20944/preprints202008.0318.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
nicotinic acetylcholine receptors; three-finger toxins; acetylcholine binding protein; protein – protein docking; computational modeling
Online: 14 August 2020 (09:57:35 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0063.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Cx43; gap junctions; conductance; inhibitors; docking; IC50
Online: 5 April 2023 (12:30:58 CEST)
ARTICLE
|
doi:10.20944/preprints202206.0144.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Molecular docking; molecular dynamics; pharmacophore; molecular modeling; XIAP protein; protein inhibitor; anticancer activity
Online: 9 June 2022 (11:08:29 CEST)
ARTICLE
|
doi:10.20944/preprints202305.1124.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
docking; binding free energy; pharmacophore; KPLS; QSAR; alkylhydrazide; histone deacetylases (HDAC)
Online: 16 May 2023 (08:26:45 CEST)
ARTICLE
|
doi:10.20944/preprints202304.1055.v1
Subject:
Medicine And Pharmacology,
Urology And Nephrology
Keywords:
Ischemia/reperfusion injury; Molecular docking; Bibliometric analysis; Kidney reperfusion; Kidney transplantation; Renal resection
Online: 27 April 2023 (07:25:20 CEST)
ARTICLE
|
doi:10.20944/preprints202306.0038.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
Lagenaria siceraria; In silico study; Drug design; Diabetes mellitus; Molecular docking; ADMET
Online: 1 June 2023 (05:41:13 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0997.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
Bigel; Calophyllum inophyllum; Calanolide A; Piscean collagen; Tamanu oil; Molecular Docking; ADMET
Online: 14 August 2023 (08:47:53 CEST)
ARTICLE
|
doi:10.20944/preprints202305.1174.v2
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Eurycoma longifolia; quassinoids; cancer cell lines; apoptosis; TNF-α; DHFR; molecular docking; ADMET.
Online: 22 May 2023 (11:02:09 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0220.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
breast cancer; cervical cancer; stem cells; docking; simulation; microRNA
Online: 11 April 2023 (10:14:48 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0601.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
FTSJ1; methyltransferase; tRNA; readthrough; stop codon mutation; small molecules; docking; molecular dynamics; MM-GBSA
Online: 20 April 2023 (03:21:07 CEST)
ARTICLE
|
doi:10.20944/preprints202310.1802.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
diabetes; terpenes; docking; MD simulation; MM-GBSA; DFT
Online: 27 October 2023 (11:50:06 CEST)
ARTICLE
|
doi:10.20944/preprints202305.1546.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Oleanolic acid; phtalimidines; triazole; click chemistry; antibacterial activity; molecular docking
Online: 23 May 2023 (03:33:09 CEST)
ARTICLE
|
doi:10.20944/preprints202307.2118.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
multi-functional properties; U. australis hydrolysate; peptide; molecular docking
Online: 1 August 2023 (03:27:50 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0254.v1
Subject:
Biology And Life Sciences,
Toxicology
Keywords:
cancer cells; quinones; mTOR; antiproliferative activity; molecular descriptors; molecular docking
Online: 12 April 2023 (07:57:34 CEST)
ARTICLE
|
doi:10.20944/preprints202104.0475.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
drug repurposing; virtual screening; multiscale; multitargeting; polypharmacology; computational biology; drug repositioning; structural bioinformatics; molecular docking; proteomic signature
Online: 19 April 2021 (12:22:05 CEST)
ARTICLE
|
doi:10.20944/preprints202303.0082.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
CENPA; cell cycle; pan-cancer; diagnostic; prognostic; glioma; immune; protein-ligand docking
Online: 6 March 2023 (02:38:13 CET)
REVIEW
|
doi:10.20944/preprints202308.0434.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
In silico studies; drug discovery; SARS-CoV-2; molecular docking; virtual screening; molecular dynamics simulations; drug candidates; antiviral activity; receptor-ligand complex; drug design
Online: 4 August 2023 (11:11:21 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1917.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Mycobacterium; Antibiotic resistance; Drug re-purposing; MbtA; Siderophores; Molecular Docking; Molecular Dynamics; PCA analysis
Online: 28 September 2023 (13:28:39 CEST)
ARTICLE
|
doi:10.20944/preprints202112.0276.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
Leishmania amazonensis; CADD; ODC; docking; deguelin; protein modeling.
Online: 16 December 2021 (14:59:30 CET)
ARTICLE
|
doi:10.20944/preprints202304.0566.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
anticancer agents; microtubules; molecular docking; Plagiochila species; plagiochilin A; α-tubulin.
Online: 19 April 2023 (07:59:13 CEST)
REVIEW
|
doi:10.20944/preprints202305.1496.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Quercetin; xanthine oxidase; myeloperoxidase; nicotinamide adenine dinucleotide phosphate oxidase; lipoxygenase; monoamine oxidase; docking
Online: 22 May 2023 (10:12:36 CEST)
ARTICLE
|
doi:10.20944/preprints202306.1240.v1
Subject:
Computer Science And Mathematics,
Geometry And Topology
Keywords:
Intrinsically Disordered Proteins; protein-protein interaction; Geometric features; Binding affinity; Rigid-body docking
Online: 16 June 2023 (12:31:06 CEST)
ARTICLE
|
doi:10.20944/preprints202403.0096.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Clofazimine; Arbidol; Toremifene; Fusion Inhibitor; Spike-dependent; SARS-CoV-2, S2 segment; S2 subunit; Nsp13 helicase; Surface Plasmon Resonance; Molecular Docking; CHARMM
Online: 4 March 2024 (10:43:07 CET)
ARTICLE
|
doi:10.20944/preprints202311.0480.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Alzheimer's disease (AD); 4-amino-2,3-polymethylenequinolines; butylated hydroxytoluene (BHT); acetylcholinesterase (AChE); butyrylcholinesterase (BChE); antioxidants; ADMET; β-amyloid; molecular docking; quantum-chemical calculations
Online: 7 November 2023 (15:47:06 CET)
ARTICLE
|
doi:10.20944/preprints202308.0232.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
Colon Cancer; Apoptosis; BMAP-27; Peptide therapy; Molecular Docking; MD-Simulation
Online: 2 August 2023 (13:22:18 CEST)
ARTICLE
|
doi:10.20944/preprints202310.1193.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Racemic α-lipoic acid; zinc; metallcomplex, in silico, DFT calculation; molecular docking simulation; target proteins; diabetes
Online: 19 October 2023 (08:09:26 CEST)
ARTICLE
|
doi:10.20944/preprints202305.1550.v1
Subject:
Chemistry And Materials Science,
Applied Chemistry
Keywords:
Mycobacterium tuberculosis; mincle; docking; macrophage; cytokine; trehalose dibehenate; trehalose dimycolate; Molegro Studios virtual docker; immune system
Online: 23 May 2023 (03:42:12 CEST)
ARTICLE
|
doi:10.20944/preprints202306.1064.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Benzothiazole; Docking; Analgesic; Anti-inflammatory
Online: 27 June 2023 (12:34:06 CEST)
ARTICLE
|
doi:10.20944/preprints202311.1727.v3
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Alendronate; COVID-19; Minodronate; MM-GBSA; Molecular docking; Molecular dynamics; RdRp; SARS-CoV-2; Virtual screening; Zoledronate
Online: 26 February 2024 (13:51:28 CET)
ARTICLE
|
doi:10.20944/preprints202308.1075.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
Nocardiopsis dassonvillei SOD(B)ST2SA2; Antibacterial activity; Molecular docking; Listeria monocytogenes
Online: 15 August 2023 (11:45:23 CEST)
ARTICLE
|
doi:10.20944/preprints202306.1231.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
aneurysms; polyphenols; diffusion; stabilization; docking simulations; elastin; collagen; elastin-associated microfibrillar proteins
Online: 16 June 2023 (11:04:39 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1706.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
isoxazolidine derivatives; 1,3-dipolar cycloaddition; α-aryl-N-methyl nitrones; Density Functional Theory (DFT); Electron Localization Function (ELF); CDFT indices; docking; molecular dynamics; EGFR; binding energy
Online: 26 September 2023 (04:37:56 CEST)
ARTICLE
|
doi:10.20944/preprints202311.1542.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
IL-1R; Interleukin– 1 receptor; Il-1 receptor; Glycyrrhiza glabra; Licorice; Flavonoid; Inflammation; Periodontitis; Molecular docking; In silico
Online: 24 November 2023 (02:39:37 CET)
COMMUNICATION
|
doi:10.20944/preprints202402.0626.v1
Subject:
Public Health And Healthcare,
Other
Keywords:
human epidermal growth factor receptor 2; docking simulations; Autodock Vina; breast cancer
Online: 12 February 2024 (08:53:18 CET)
ARTICLE
|
doi:10.20944/preprints202403.0717.v1
Subject:
Biology And Life Sciences,
Animal Science, Veterinary Science And Zoology
Keywords:
Lumpy skin disease; DNA polymerase; potential inhibitors; phytocompounds; antiviral drug compounds; molecular docking
Online: 13 March 2024 (07:58:39 CET)
ARTICLE
|
doi:10.20944/preprints202308.0141.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
A549 lung cancer; nanoparticles; cell-penetration, drug affinity, dissociation constants; molecular docking; antibacterial; hydroxychloroquine
Online: 2 August 2023 (04:54:14 CEST)
ARTICLE
|
doi:10.20944/preprints202310.1652.v1
Subject:
Chemistry And Materials Science,
Applied Chemistry
Keywords:
indanone; thio-carbohydrazones; isatin; metals-synthesis-organometallics; computational study; molecular docking; antimicrobial activity
Online: 26 October 2023 (07:09:46 CEST)
REVIEW
|
doi:10.20944/preprints202311.0839.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
Oxime and oxime ether moieties; Anticancer activities; Physicochemical properties; SAR and docking studies
Online: 14 November 2023 (11:39:13 CET)
REVIEW
|
doi:10.20944/preprints202403.0081.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Arbidol; Toremifene; Entry Inhibitor; Fusion Inhibitor; Spike-dependent; SARS CoV-2; S2 segment; S2 subunit; Surface Plasmon Resonance; Molecular Docking
Online: 4 March 2024 (09:35:27 CET)
ARTICLE
|
doi:10.20944/preprints202308.0458.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
polyamine analogs; monoamine oxidases; antiproliferative activity; inhibitors; docking studies; LN-229 cells
Online: 7 August 2023 (11:57:36 CEST)
ARTICLE
|
doi:10.20944/preprints202309.0347.v1
Subject:
Medicine And Pharmacology,
Tropical Medicine
Keywords:
Fasciola hepatica; triclabendazole; anthelmintic-resistance; amino acid-substitution; binding-pocket; ligand-protein docking; protein 3D modeling.
Online: 6 September 2023 (10:24:35 CEST)
ARTICLE
|
doi:10.20944/preprints202311.0365.v1
Subject:
Physical Sciences,
Other
Keywords:
ADMET; antimicrobial agents; effects of chain length; molecular docking; regioselective acylation; structure-activity relationship; sugar fatty acid ester (SFAE).
Online: 6 November 2023 (15:08:45 CET)
ARTICLE
|
doi:10.20944/preprints202401.2178.v1
Subject:
Medicine And Pharmacology,
Epidemiology And Infectious Diseases
Keywords:
Flouroquinolone resistance; Docking analysis; Antimicrobial resistance; Salmonella typhi; Mutation analysis
Online: 1 February 2024 (02:09:55 CET)
ARTICLE
|
doi:10.20944/preprints202309.0146.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
TRPM8 channel; β–lactams; antagonists; docking; antinociceptive activity
Online: 4 September 2023 (08:34:52 CEST)
ARTICLE
|
doi:10.20944/preprints202308.1098.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Transcriptional meta-analysis; molecular docking; RT-qPCR; Bioinformatics; Structural-based virtual screening
Online: 15 August 2023 (11:47:28 CEST)
ARTICLE
|
doi:10.20944/preprints202311.1539.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Molecular docking; Clitoria ternatea; CYP51 virulence factor; Candida albicans; oral candidiasis; anti-fungal
Online: 24 November 2023 (02:54:50 CET)
ARTICLE
|
doi:10.20944/preprints202308.1503.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
molecular dynamic simulations; molecular docking; neuroprotection; acetylcholinesterase; zebrafish
Online: 22 August 2023 (08:58:41 CEST)
ARTICLE
|
doi:10.20944/preprints202310.0918.v1
Subject:
Medicine And Pharmacology,
Hematology
Keywords:
drug sensitivity scores; molecular modeling; molecular docking; four-parameter logistic curve
Online: 16 October 2023 (11:38:46 CEST)
ARTICLE
|
doi:10.20944/preprints202310.0436.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
pharmacological evaluation; docking; anti-inflammatory; analgesic; antimicrobial
Online: 8 October 2023 (08:26:48 CEST)
ARTICLE
|
doi:10.20944/preprints202308.1475.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
acetylcholinesterase inhibitory test; molecular docking; blood-brain barrier permeation; memory impairment; AChE inhibition kinetics
Online: 21 August 2023 (13:46:47 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0048.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
tetrahydropyrazolopyridine; 5-nitrofuran derivatives; ESKAPE pathogens; antibacterial testing; nitroreductase; flexible docking; strained ligand-protein interactions
Online: 2 August 2023 (04:31:53 CEST)
COMMUNICATION
|
doi:10.20944/preprints202402.0258.v1
Subject:
Medicine And Pharmacology,
Other
Keywords:
human monoamine oxidase B (MAO-B); PkCSM Server; Daidzin; Parkinson's disease; Docking program
Online: 5 February 2024 (10:35:40 CET)
ARTICLE
|
doi:10.20944/preprints202402.0731.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Benzofuran; Alzheimer’ s disease; AChEs; BChE; BACE1; docking study, Molecular dynamics simulations
Online: 13 February 2024 (10:43:07 CET)
COMMUNICATION
|
doi:10.20944/preprints202402.0241.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
Autodock Vina; Bcr-Abl; Leukemia; pKCSM; Pyrx; Docking analysis
Online: 5 February 2024 (07:32:04 CET)
ARTICLE
|
doi:10.20944/preprints202312.0845.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
oncogene promotor; c-MYC; G-quadruplex; thiazole peptide; molecular docking; molecular dynamics; MM/GBSA
Online: 13 December 2023 (10:55:36 CET)
ARTICLE
|
doi:10.20944/preprints202311.1891.v1
Subject:
Medicine And Pharmacology,
Complementary And Alternative Medicine
Keywords:
Eruca sativa; Skin barrier function; Peroxisome proliferator activated receptor-α ; Anti-inflammation; Docking simulation
Online: 29 November 2023 (12:16:32 CET)