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/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/preprints202004.0161.v2
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
COVID-19; docking; drug repurposing; natural products; in silico drug design; viral replication inhibition
Online: 1 June 2020 (02:42:54 CEST)
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/preprints202404.1825.v1
Subject:
Biochemistry And Molecular Biology,
Biology And Life Sciences
Keywords:
main protease (Mpro); ivermectin; nirmatrelvir; SARS-CoV-2; molecular docking; molecular dynamics
Online: 28 April 2024 (07:07:33 CEST)
ARTICLE
|
doi:10.20944/preprints202403.1600.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
Castanea sativa; waste repurposing; polyphenols; UPLC-MS-MS; inflammation; RAW 264.7; molecular modeling; docking simulations
Online: 26 March 2024 (12:53:41 CET)
COMMUNICATION
|
doi:10.20944/preprints202402.0636.v1
Subject:
Public Health And Healthcare,
Public, Environmental And Occupational Health
Keywords:
Hypericin; Neisseria gonorrhoeae; Docking analysis; Autodock Vina
Online: 12 February 2024 (05:35:59 CET)
COMMUNICATION
|
doi:10.20944/preprints202312.0211.v1
Subject:
Public Health And Healthcare,
Primary Health Care
Keywords:
Melanoma; pKCSM; Docking approach; Diosmin; MAGEB1
Online: 5 December 2023 (04:39:27 CET)
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/preprints202308.0048.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)
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/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/preprints202108.0359.v2
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
1, 2, 4-Triazine; Lanosterol 14a-demethylase (CYP51); Drug Resistance; Molecular Docking; Molecular Dynamic Simulation.
Online: 17 August 2021 (12:27:02 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)
BRIEF REPORT
|
doi:10.20944/preprints202005.0084.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
SARS-CoV-2; Vitamin D; Ivermectin; RNA-dependent-RNA polymerase; Spike glycoprotein; Knowledge based docking
Online: 5 May 2020 (15:18:30 CEST)
COMMUNICATION
|
doi:10.20944/preprints202002.0418.v2
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
virtual screening; molecular docking; drug repurposing; drug repositioning; anti-viral drugs; Coronavirus; COVID-19; 2019-nCoV; SARS-CoV-2
Online: 9 March 2020 (02:29:04 CET)
REVIEW
|
doi:10.20944/preprints201912.0131.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
single nucleotide polymorphism; docking; molecular dynamics; in-silico studies; protein dynamics; missense; prediction algorithm; mutation
Online: 10 December 2019 (07:56:43 CET)
COMMUNICATION
|
doi:10.20944/preprints202312.0806.v1
Subject:
Public Health And Healthcare,
Public Health And Health Services
Keywords:
HIV-1 reverse transcriptase; pyrx program; docking approach; Pro-Tox-II; pkCSM
Online: 12 December 2023 (05:48:00 CET)
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/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/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)
HYPOTHESIS
|
doi:10.20944/preprints202003.0247.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
SARS-CoV-2; COVID-19; molecular docking; Chinese medicine; lithospermic acid B; specnuezhenide; neonuezhenide; rutin; neodiosmin
Online: 15 March 2020 (15:11:22 CET)
ARTICLE
|
doi:10.20944/preprints201803.0003.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
derivatives of N-phenylanthranilic acids; anti-inflammatory activity; flexible molecular docking; microsomal prostaglandin E synthase-1
Online: 1 March 2018 (04:58:58 CET)
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)
REVIEW
|
doi:10.20944/preprints202308.0887.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Drug Discovery; Drug Repurposing; SARS-CoV-2; COVID; Molecular Docking; QSAR; Molecular Dynamic; Virtual Screening; Drug Design
Online: 11 August 2023 (09:03:55 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/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
|
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/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)
REVIEW
|
doi:10.20944/preprints202102.0529.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Caver Web; databases; libraries; microbial products; PredictSNPonco; molecular docking; molecular targets; mutations; treatment; virtual screening; web tools
Online: 23 February 2021 (15:59:19 CET)
ARTICLE
|
doi:10.20944/preprints202404.2004.v1
Subject:
Biochemistry And Molecular Biology,
Biology And Life Sciences
Keywords:
wasp venom; Parkinson’ s disease; Alzheimer’ s disease; disaggregation effect; antiaggregation effect; docking molecular; dynamics molecular
Online: 1 May 2024 (04:02:02 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/preprints201912.0374.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
alpha-fetoprotein; estrogens; selective estrogen receptor modulators; homology-based modeling; molecular docking; protein-ligand interaction; amino acid substitutions
Online: 29 December 2019 (08:08:23 CET)
ARTICLE
|
doi:10.20944/preprints202312.0487.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
heterocyclization; Michael addition; dithiomalondiamides; dithiolo[3,4-b]pyridines; DFT calculations; reaction mechanism studies; herbicide safeners; molecular docking; ADMET properties.
Online: 7 December 2023 (07:07:11 CET)
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/preprints202005.0199.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
SARS-CoV-2; COVID-19; CADD; virtual screening; approved drugs; drug repurposing; essential targets; molecular docking; molecular dynamics simulations
Online: 11 May 2020 (13:14:18 CEST)
ARTICLE
|
doi:10.20944/preprints202004.0390.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
SARS-CoV-2; COVID-19; SARS-CoV; ACE2; spike protein; phosphorylation; O-β-GlcNAcylation; molecular docking; chloroquine; 2-hydroxybenzohydrazine
Online: 22 April 2020 (06:01:00 CEST)
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)
REVIEW
|
doi:10.20944/preprints202311.0852.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
Computer-Aided Drug Design (CADD); Machine Learning and Artificial Intelligence (AI); Drug discovery; Chemoinformatics; Molecular modeling; Molecular Docking; Target identification
Online: 14 November 2023 (16:54:42 CET)
ARTICLE
|
doi:10.20944/preprints201812.0173.v2
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
2-(Adamantan-1-yl)-2H-isoindole-1-carbonitrile; X-ray diffraction; DFT; molecular orbital calculations; fluorescence; docking; nNOS; fluorescent ligand
Online: 14 December 2018 (11:41:20 CET)
ARTICLE
|
doi:10.20944/preprints201803.0014.v1
Subject:
Engineering,
Automotive Engineering
Keywords:
Spaceborne Sail; Drag Sail; Solar Sail; Space Tug; Docking; Berthing; Debris Mitigation; (Active) Debris Removal; Space Resources (Mining); Stopover Cycler
Online: 1 March 2018 (16:51:32 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/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/preprints202102.0589.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
serotonin transporter (SERT); thiadiazines; serotonin receptors 3 and 1A (5-HT3 and 5-HT1A); docking energy; binding affinity; binding mechanisms; electrophysiology in vivo
Online: 25 February 2021 (15:23:26 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/preprints201907.0233.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
transcription factor; protein; DNA; protein-nucleic acid cross-linking; quantitative cross-linking; transplatin; trans-dichlorodiamineplatinum(II); hydrogen-deuterium exchange; FOXO4; molecular modeling; molecular docking
Online: 22 July 2019 (08:03:27 CEST)
ARTICLE
|
doi:10.20944/preprints202405.1511.v1
Subject:
Cell And Developmental Biology,
Biology And Life Sciences
Keywords:
Breast cancer; network pharmacology; text mining; drug therapy; genes; pathway analysis; biological process; protein-protein interaction; degree and betweenness; molecular docking; meristematic cells; anti-mitotic; hepatotoxicity
Online: 23 May 2024 (07:34:57 CEST)