Virtual screening and molecular dynamics simulation for identification of natural antiviral agents targeting SARS-CoV-2 NSP10Short communication Published on 2022-10-012022-10-05 Journal: Biochemical and Biophysical Research Communication [Category] COVID19(2023년), SARS, 치료제, [키워드] Analysis Antiviral agents binding binding energy calculated Candidates complexes Compound COVID-19 docking enzymatic activity global pandemic inhibitor Interaction molecular dynamics Molecular dynamics simulation natural antiviral New nsp10 Protein RNA replication SARS-CoV-2 SARS-CoV-2 replication SARS-CoV-2 viral selected stimulate suggested Vaccine Vaccine development Variation Virtual screening was performed ZINC database [DOI] 10.1016/j.bbrc.2022.08.029 [Article Type] Short communication
Hydrogen bonding penalty used for virtual screening to discover potent inhibitors for Papain-Like cysteine proteases of SARS-CoV-2Article Published on 2022-10-012023-07-09 Journal: Chemical biology & drug design [Category] COVID19(2023년), [키워드] hydrogen bonding penalty Molecular dynamics simulation papain-like cysteine proteases SARS-CoV-2 Virtual screening [DOI] 10.1111/cbdd.14115 PMC 바로가기
Cotton flower metabolites inhibit SARS-CoV-2 main proteaseArticle Published on 2022-10-012022-11-15 Journal: FEBS Open Bio [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] acute respiratory syndrome anti-SARS-CoV-2 Antiviral assays biochemical biochemical assay contagious coronavirus cotton cotton flower database disease drugs effective examined exhibited half-maximal inhibitory concentration IC50s identify in vitro inhibit SARS-CoV-2 inhibited inhibitor inhibitory effect M pro main protease metabolite protease Protein safety profile SARS-CoV-2 significantly Spread tissue Treatment Vaccine variants Virtual screening [DOI] 10.1002/2211-5463.13477 PMC 바로가기
In silico drug designing for COVID-19: an approach of high-throughput virtual screening, molecular, and essential dynamics simulationsArticle Published on 2022-10-012023-07-06 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), [키워드] docking essential dynamics simulation MD simulation MPro SARS-CoV2 Virtual screening [DOI] 10.1080/07391102.2021.1897681
Computational exploration of natural peptides targeting ACE2Article Published on 2022-10-012023-07-06 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), [키워드] ACE2 Molecular simulation natural products peptide SARS-CoV-2 Virtual screening [DOI] 10.1080/07391102.2021.1905555
Systematic virtual screening in search of SARS CoV-2 inhibitors against spike glycoprotein: pharmacophore screening, molecular docking, ADMET analysis and MD simulationsArticle Published on 2022-10-012022-11-15 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] absence acting acute respiratory syndrome Amino acid Analysis Anti-viral binding site catalytic coronavirus disease Coronavirus-2 COVID-19 distribution docking score effective Entry inhibitor glycoprotein host cell in silico inhibitor Interaction less Ligand MD simulation MD simulations medications metabolism molecular molecular docking nucleic acid offered performed Precision research finding residue SARS CoV-2 spike spike glycoprotein stability starting point target Toxicity viral entry Virtual screening [DOI] 10.1007/s11030-022-10394-9 PMC 바로가기
A novel antiplasmodial compound: integration of in silico and in vitro assaysArticle Published on 2022-09-302024-09-10 Journal: J Biomol Struct Dyn [Category] 말라리아, [키워드] Enoyl-ACP reductase molecular docking pharmacophore model Plasmodium falciparum Virtual screening PMC 바로가기
Virtual Screening and Quantum Chemistry Analysis for SARS-CoV-2 RNA-Dependent RNA Polymerase Using the ChEMBL Database: Reproduction of the Remdesivir-RTP and Favipiravir-RTP Binding Modes Obtained from Cryo-EM Experiments with High Binding AffinityArticle Published on 2022-09-202022-11-15 Journal: International Journal of Molecular Sciences [Category] SARS, 신약개발, 치료법, 치료제, [키워드] acute respiratory syndrome adopted affinity Analysis anti-SARS-CoV-2 anti-viral activity approved binding affinity binding free energy ChEMBL Chemistry clinical development Compound coronavirus coronavirus disease COVID-19 Cryo-electron microscopy cryo-EM cryo-EM structure database docking drug drug candidates drug library drug repositioning drugs dsRNA fragment molecular orbital calculation Frequency frequency analysis interactions mode molecular Novel coronavirus ONIOM geometry optimization calculation pathogenic PDB performed predicted quantum quantum chemistry calculation RdRP reported reproduction RNA RNA-dependent RNA polymerase SARS-CoV-2 Screening screenings significantly suggested Treatment Virtual screening was performed [DOI] 10.3390/ijms231911009 PMC 바로가기
Discovery of 2-thiobenzimidazoles as noncovalent inhibitors of SARS-CoV-2 main proteaseSARS-CoV-2 주요 프로테아제의 비공유 억제제로서의 2-티오벤즈이미다졸의 발견Article Published on 2022-09-152022-09-11 Journal: Bioorganic & medicinal chemistry letters [Category] COVID19(2023년), SARS, 치료제, [키워드] Analysis antiviral agent Antiviral agents catalytic site conserved coronavirus antivirals COVID-19 pandemic docking effort in silico inhibitor inhibitors of SARS-CoV-2 inhibitory activity M pro Outbreaks predict predicted protease proteolytic protocol representing SARS-CoV-2 strain structures subset survival synthesis unique Virtual screening Zinc [DOI] 10.1016/j.bmcl.2022.128867 PMC 바로가기 [Article Type] Article
Cheminformatics-Based Discovery of Potential Chemical Probe Inhibitors of Omicron Spike ProteinArticle Published on 2022-09-072022-11-15 Journal: International Journal of Molecular Sciences [Category] SARS, 변종, 진단, 치료제, [키워드] ACE2 Antiviral compound antiviral drug authorization bind carried Chemical Compound compounds COVID-19 COVID-19 pandemic database determine DFT drug treatment effective Emergency evaluate facilitate FDA FIVE Health human Angiotensin-converting enzyme identify IMPROVE in vitro in vivo indicated Initially Invasion less Lineage MD simulation molecular monoclonal antibody mutant neutralizing monoclonal antibody omicron Potential profile Protein protein-ligand interaction provided raised reactivity receptor reduce Reinfection Replication rising risk SARS-CoV-2 SARS-CoV-2 variant SARS-CoV-2 variants spike Spread the Spike therapeutic intervention vaccination Vaccine-induced immunity variant Virtual screening virus virus transmission was performed [DOI] 10.3390/ijms231810315 PMC 바로가기