QSAR, ADMET, molecular docking, and dynamics studies of 1,2,4-triazine-3(2H)-one derivatives as tubulin inhibitors for breast cancer therapyArticle Published on 2024-07-162024-09-05 Journal: Scientific Reports [Category] update2024, [키워드] 1,2,4-triazin-3(2H)-one ADMET anticancer Biochemistry Breast cancer Cancer Chemistry Drug discovery molecular docking QSAR [DOI] 10.1038/s41598-024-66877-2 PMC 바로가기 [Article Type] Article
Arylamines QSAR-Based Design and Molecular Dynamics of New Phenylthiophene and Benzimidazole Derivatives with Affinity for the C111, Y268, and H73 Sites of SARS-CoV-2 PLpro EnzymeArticle Published on 2024-05-092024-09-05 Journal: Pharmaceuticals [Category] update2024, [키워드] Antiviral coronavirus COVID-19 Free-Wilson molecular dynamics PLPro QSAR SARS-CoV-2 [DOI] 10.3390/ph17050606 PMC 바로가기 [Article Type] Article
Recent advances in chemometric modelling of inhibitors against SARS-CoV-2Review Article Published on 2024-01-092024-09-05 Journal: Heliyon [Category] update2024, [키워드] 3CLpro candidate drugs COVID-19 hACE2/S protein QSAR [DOI] 10.1016/j.heliyon.2024.e24209 PMC 바로가기 [Article Type] Review Article
Inhibition of SARS–CoV–2 NSP–15 by Uridine–5′–Monophosphate Analogues Using QSAR Modelling, Molecular Dynamics Simulations, and Free Energy LandscapeArticle Published on 2023-12-102024-09-05 Journal: Saudi Pharmaceutical Journal : SPJ [Category] update2024, [키워드] molecular dynamics Nsp15 QSAR SARS–CoV–2 Uridine 5′–monophosphate [DOI] 10.1016/j.jsps.2023.101914 PMC 바로가기 [Article Type] Article
The Experimentalist’s Guide to Machine Learning for Small Molecule Designarticle Published on 2023-08-032024-09-05 Journal: ACS applied bio materials [Category] update2024, [키워드] Data analysis drug design experimentalist friendly machine learning QSAR small molecule design [DOI] 10.1021/acsabm.3c00054 PMC 바로가기 [Article Type] article
The anti-SARS-CoV-2 activity of novel 9, 10-dihydrophenanthrene derivatives: an insight into molecular docking, ADMET analysis, and molecular dynamics simulationArticle Published on 2023-06-132024-09-05 Journal: Scientific African [Category] update2024, [키워드] ADMET Dihydrophenanthrene molecular docking molecular dynamics QSAR SARS-CoV-2 [DOI] 10.1016/j.sciaf.2023.e01754 PMC 바로가기 [Article Type] Article
QSAR and molecular docking studies of isatin and indole derivatives as SARS 3CL pro inhibitorsarticle Published on 2023-04-072024-09-05 Journal: BMC Chemistry [Category] update2024, [키워드] index of ideality of correlation indole derivatives isatin derivatives molecular docking QSAR SARS CoV 3CL [DOI] 10.1186/s13065-023-00947-w PMC 바로가기 [Article Type] article
Are we ready to combat the ecotoxicity of COVID-19 pharmaceuticals? An in silico aquatic risk assessmentArticle Published on 2023-02-042024-09-05 Journal: Aquatic toxicology (Amsterdam, Netherlands) [Category] update2024, [키워드] Aquatic toxicity COVID-19 Ecotoxicity in silico Pharmaceuticals QSAR Risk assessment [DOI] 10.1016/j.aquatox.2023.106416 PMC 바로가기 [Article Type] Article
[The prediction of SARS-CoV-2 main protease inhibition with filtering by position of ligand]Article Published on 2022-12-012023-07-11 Journal: Biomedit︠s︡inskai︠a︡ khimii︠a︡ [Category] COVID19(2023년), [키워드] competitive inhibitors main protease QSAR SARS-CoV-2 [DOI] 10.18097/PBMC20226806444
Combination of QSAR, molecular docking, molecular dynamic simulation and MM-PBSA: analogues of lopinavir and favipiravir as potential drug candidates against COVID-19QSAR, 분자 도킹, 분자 동적 시뮬레이션 및 MM-PBSA의 조합: COVID-19에 대한 잠재적 약물 후보로서 로피나비르 및 파비피라비르의 유사체Article Published on 2022-05-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] Absorption active site analogue Analysis anti-viral drug Anti-viral drugs binding affinity candidate Candidates Compound COVID-19 COVID-19 infection COVID-19 infections demonstrated disease distribution docked complex docking drug candidate druggability effective enzyme Enzymes Favipiravir feature form identify IMPROVE in vitro inhibit Interaction less Lopinavir M pro metabolism Modification molecular molecular docking molecular dynamic simulations molecular dynamics Molecular dynamics simulation novel drug physicochemical polyprotein polyproteins processing protease QSAR Quantitative RdRP Replication residue RNA RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 selected shown significantly small molecule Small molecules Spread stable complex Toxicity trajectory translated Treatment Viral RNA viral RNA-dependent RNA polymerase [DOI] 10.1080/07391102.2020.1850355 PMC 바로가기 [Article Type] Article