Systematic Search for SARS-CoV-2 Main Protease Inhibitors for Drug Repurposing: Ethacrynic Acid as a Potential DrugArticle Published on 2021-01-132022-10-28 Journal: Viruses [Category] COVID-19, [키워드] 3C-like protease 3CL Protease acid Analysis antiviral drug Clinical use coronavirus COVID-19 drug Drug repurposing effective effective inhibitor effort Epidemic global pandemic inhibitor main protease morbidity and mortality MPro occurred outbreak Potential protease protease inhibitors SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 main protease Spread starting point the Coronaviridae the SARS-CoV-2 therapeutic strategy These data treat Vaccine development virus [DOI] 10.3390/v13010106 PMC 바로가기 [Article Type] Article
Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugsResearch article Published on 2021-01-012022-10-05 Journal: Computers in biology and medicine [Category] SARS, 신약개발, [키워드] Analysis anti-viral drug Antiviral antiviral drug binding binding energy binding pocket comparable conformational COVID-19 exhibited indicated infected individuals inhibit inhibitor inhibitors of SARS-CoV-2 Interaction involved long term main protease MD simulation MM-PBSA MPro performed polypeptide progression protease required residue Result saquinavir SARS-CoV-2 SARS-CoV-2 main protease screened seated selected target the SARS-CoV-2 Transcription viral genome replication [DOI] 10.1016/j.compbiomed.2020.104117 [Article Type] Research article
Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitorsResearch article Published on 2021-01-012022-10-05 Journal: Bioorganic & Medicinal Chemistry [Category] SARS, 신약개발, [키워드] acute respiratory syndrome Anti-viral anti-viral drug caused Combination Compound coronavirus COVID-19 disease drug candidate Drug discovery effective effort enzyme inhibitor insight low molecular weight mental health MPro Non-covalent inhibitor Papain-like protease parameter pharmacokinetic physical PLPro protease Protease activity Protease inhibitor protease inhibitors provide reported SARS-CoV-2 selective Structure-activity relationship (SAR) target unavailability viral replication [DOI] 10.1016/j.bmc.2020.115860 [Article Type] Research article
Computational Determination of Potential Inhibitors of SARS-CoV-2 Main ProteaseSARS-CoV-2 주요 프로테아제의 잠재적 억제제의 컴퓨터 결정Article Published on 2020-12-282022-09-11 Journal: Journal of Chemical Information and Modeling [Category] SARS, 신약개발, 치료제, [키워드] affinity Alanine applied approach arise binding free energy caused Compound compounds Computational methods contribute darunavir database death decrease Determination determine docking drug effective drug effective drugs FIVE form free energy Glu166 H-bond H-bonds HIV-1 inhibiting inhibitor inhibitors inhibitors of SARS-CoV-2 Interaction leads Ligand molecular docking MPro Novel coronavirus Potential protease reported residue SARS-CoV-2 SARS-CoV-2 Mpro targets tested the disease treat van der Waal virus was used [DOI] 10.1021/acs.jcim.0c00491 PMC 바로가기 [Article Type] Article
Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease가상 현실의 대화형 분자 역학은 SARS-CoV-2 메인 프로테아제에 대한 유연한 기질 및 억제제 도킹을 위한 효과적인 도구입니다Article Published on 2020-12-282022-09-11 Journal: Journal of Chemical Information and Modeling [Category] SARS, 변종, 신약개발, 치료제, [키워드] approach backbone binding interactions build Community complexes COVID-19 creating crystal structure crystal structures crystallographic structure demonstrated docked docking Drug development Dynamics effective effort enzyme flexibility flexible focus hydrogen hydrogen bonds inhibitor MD simulation MD simulations Metrics molecular molecular dynamics MPro oligopeptide open physically PLOS protease Protein protein complex protein complexes Protein target protocol provide REALITY recommendation Research RMSD SARS-CoV-2 virus small molecule small molecule drug small molecule drugs software framework Structure structures substrate targets tested the SARS-CoV-2 the SARS-CoV-2 virus user Viral virtual reality [DOI] 10.1021/acs.jcim.0c01030 PMC 바로가기 [Article Type] Article
Novel cyclohexanone compound as a potential ligand against SARS-CoV-2 main-proteaseSARS-CoV-2 메인 프로테아제에 대한 잠재적 리간드로서의 새로운 사이클로헥사논 화합물Article Published on 2020-12-012022-09-11 Journal: Microbial pathogenesis [Category] SARS, 치료제, [키워드] active site anti-viral activity binding energy COVID-19 Curcumin cyclohexanone Cys145 docking Docking studies drug drug candidate Efficacy exhibit His41 Hydroxychloroquine Interaction Ligand Lopinavir MDs molecular dynamics Molecular dynamics simulation MPro novel nucleoside pharmacokinetics protease Protease activity Protease inhibitor protein-ligand Remdesivir residue Safe SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Mpro SARS-CoV-2 mpro. Taking Toxicity unique Viral [DOI] 10.1016/j.micpath.2020.104546 PMC 바로가기 [Article Type] Article
Raltegravir, Indinavir, Tipranavir, Dolutegravir, and Etravirine against main protease and RNA-dependent RNA polymerase of SARS-CoV-2: A molecular docking and drug repurposing approachSARS-CoV-2의 주요 프로테아제 및 RNA 의존성 RNA 중합효소에 대한 랄테그라비르, 인디나비르, 티프라나비르, 돌루테그라비르 및 에트라비린: 분자 도킹 및 약물 용도 변경 접근법Article Published on 2020-12-012022-09-11 Journal: Journal of infection and public health [Category] SARS, 신약개발, 치료제, [키워드] 3D structure 3D Structures antiviral drug antiviral drugs approach approved AutoDock binding energy Bioavailability cause COVID-19 COVID-19 treatment daclatasvir docked docking dolutegravir drug Drug repurposing drug-likeness Elbasvir Etravirine evaluated exhibited FDA glecaprevir Grazoprevir Health help highest Indinavir Interaction lead ledipasvir main protease molecular docking morbidity morbidity and mortality MPro pibrentasvir protease Protein target protein targets PubChem raltegravir RdRP retrieved RNA RNA-dependent RNA polymerase SARS-CoV-2 screened server small molecule target protein tipranavir Treatment treatment of COVID-19 velpatasvir Viral protein Viral proteins Virtual screening was performed [DOI] 10.1016/j.jiph.2020.10.015 PMC 바로가기 [Article Type] Article
Conserved interactions required for inhibition of the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)중증 급성 호흡기 증후군 코로나바이러스 2(SARS-CoV-2)의 주요 프로테아제 억제에 필요한 보존된 상호작용Article Published on 2020-11-302022-08-31 Journal: Scientific Reports [Category] SARS, 신약개발, 치료제, [키워드] 3CLpro active site acute respiratory syndrome addition Analysis analyzed antiviral drugs antivirals approved drugs carried catalytic caused ChEMBL cleavage cleavage process Compound compounds Concentration conserved coronavirus COVID-19 pandemic crystal crystal structures docking drug design DrugBank facilitate FDA-approved drug filtered focus H-bond interaction in silico in vitro inhibitor inhibitory inhibitory compounds Interaction library MPro occur predicted protease Protease activity required residues SARS-CoV-1 SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 Mpro SARS-CoV-2 viral screened selected sequence Structure suggested tested the SARS-CoV-2 Viral Virology [DOI] 10.1038/s41598-020-77794-5 PMC 바로가기 [Article Type] Article
SARS-CoV-2 Mpro inhibitors and activity-based probes for patient-sample imaging Research Published on 2020-10-222022-10-05 Journal: Nature chemical biology [Category] SARS, 변종, 치료제, [키워드] antiviral agent antiviral drug complex COVID-19 COVID-19 infection determine diagnosed diagnostic tests effective antiviral treatment epithelial cell Glutamine half-maximal effective concentration Infection inhibitor MPro nasopharyngeal Novel coronavirus Patient preference probe probes protease Proteases SARS-CoV SARS-CoV-2 SARS-CoV-2 Mpro structural framework substrate targets the SARS-CoV-2 [DOI] 10.1038/s41589-020-00689-z [Article Type] Research
In silico identification of drug candidates against COVID-19Research article Published on 2020-10-202022-10-05 Journal: Informatics in Medicine Unlocked [Category] 신약개발, [키워드] approved drug binding binding affinity binding energy caused clinical trial COVID-19 COVID-19 pandemic disease docked drug candidate drug candidates drug design Drug repurposing effective experiment Health HIV-1 protease inhibitor inhibitor Inhibitory effects ligand-protein docking main protease medication MPro RdRP Remdesivir RNA RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 main protease SARS-CoV-2 Mpro screened tested therapeutic strategy Treatment Virtual screening [DOI] 10.1016/j.imu.2020.100461 [Article Type] Research article