Structure-Based Virtual Screening for Methyltransferase Inhibitors of SARS-CoV-2 nsp14 and nsp16Article Published on 2024-05-152024-09-05 Journal: Molecules [Category] update2024, [키워드] MTase inhibitors nsp14 nsp16 SARS-CoV-2 Structure-based virtual screening [DOI] 10.3390/molecules29102312 PMC 바로가기 [Article Type] Article
The Discovery of Small Allosteric and Active Site Inhibitors of the SARS-CoV-2 Main Protease via Structure-Based Virtual Screening and Biological EvaluationArticle Published on 2022-10-092022-11-15 Journal: Molecules [Category] COVID19(2023년), SARS, 유전자 메커니즘, 치료제, [키워드] Allosteric inhibitor aryl nitrile assessments binding Biological candidate carried Characteristics Compound COVID-19 COVID-19 treatments docking enzyme inhibitor Ligand M pro mechanism medium MPro protease SARS-CoV-2 Screening selected Site Structure-based virtual screening suggested target the SARS-CoV-2 Treatment Virtual screening [DOI] 10.3390/molecules27196710 PMC 바로가기
In Silico Drug Repositioning to Target the SARS-CoV-2 Main Protease as Covalent Inhibitors Employing a Combined Structure-Based Virtual Screening Strategy of Pharmacophore Models and Covalent DockingSilico 약물 재배치에서 SARS-COV-2 주 프로테아제를 표적화하여 약물 코어 모델 및 공유 도킹의 결합 된 구조 기반 가상 스크리닝 전략을 사용하는 공유 억제제로서Article Published on 2022-04-032022-08-31 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] Adding affinity appearance Bicalutamide caused Cimetidine cleavage CMX-2043 Combined complex conserved coronavirus covalent binding covalent inhibitors Cys145 cysteine docking drug drug repositioning DrugBank drugs effective Efficacy Efficiency electrophilic energy contribution energy contributions Epidemic FDA FDA-approved drug FDA-approved drugs identify inhibitor inhibitor N3 inhibitors inhibitors of SARS-CoV-2 Interaction Ixazomib limit M pro mechanism Michael Model molecular MPro pharmacophore pharmacophore modeling Probability protease proteinase provided Replication repositioning required SARS-CoV-2 SARS-CoV-2 coronavirus SARS-CoV-2 Mpro Scopolamine Screening Spread Strategy Structure-based virtual screening target the SARS-CoV-2 therapeutic target Treatment Vaborbactam Vaccines variety Viral viral variant Viral variants Virtual screening [DOI] 10.3390/ijms23073987 PMC 바로가기 [Article Type] Article
SARS-CoV-2 M pro inhibitors: identification of anti-SARS-CoV-2 M pro compounds from FDA approved drugsArticle Published on 2022-04-012022-10-04 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 신약개발, [키워드] Analysis anti-SARS-CoV-2 binding affinity binding free energy caused complex Compound Coronavirus replication Correlation analysis COVID-19 COVID-19 pandemic cysteine protease database docking drug Drug discovery Drug repurposing end point enzyme FDA approved drug in vitro in vivo Interaction Ligand M pro molecular molecular docking Molecular dynamics simulation Molecular simulation N3 inhibitor outbreak public health R428 raised recent SARS-CoV-2 screened stability Structure-based virtual screening Teniposide viral life cycle Virtual screening VS-5584 [DOI] 10.1080/07391102.2020.1842807 PMC 바로가기 [Article Type] Article
Docking-based virtual screening and identification of potential COVID-19 main protease inhibitors from brown algaeResearch article Published on 2021-12-012022-10-05 Journal: South African Journal of Botany [Category] 신약개발, [키워드] acute respiratory syndrome analysed cause Compound conditions coronavirus COVID-19 COVID-19 outbreak database Docking-based VS drug global public health health emergency identify immunomodulatory effects In-vitro Interaction limitation MERS morbidity and mortality outbreak overcome pandemic protease Protease inhibitor regimen reported SARS-CoV-2 screened seaweed Seven shown Structure-based virtual screening transmission potential viral disease Virtual screening virus World Health Organization [DOI] 10.1016/j.sajb.2021.06.033 [Article Type] Research article
Structure-Based Virtual Screening and Identification of Potential Inhibitors of SARS-CoV-2 S-RBD and ACE2 InteractionChemistry Published on 2021-09-272022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] ACE2 Angiotensin-converting enzyme 2 (ACE2) antiviral activity binding caused Compound Concentration demonstrated described experimental validation identification inhibitor inhibitors Interaction Potential protein-protein interaction (PPI) inhibitors pseudovirus public health crisis reported S-RBD SARS-CoV-2 Screening small molecule inhibitor spike protein receptor-binding domain (S-RBD) SPR Spread Structure-based virtual screening Treatment Virtual screening [DOI] 10.3389/fchem.2021.740702 PMC 바로가기 [Article Type] Chemistry
In Silico Prediction of Novel Inhibitors of SARS-CoV-2 Main Protease through Structure-Based Virtual Screening and Molecular Dynamic SimulationArticle Published on 2021-09-032022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] 3CLpro acute respiratory syndrome Analysis analyzed apo form binding affinity binding mode caused Compound compounds Consensus coronavirus dissimilarity drug target dynamic eight enzyme genomic Health hit identification in viral inhibit inhibitor inhibitors of SARS-CoV-2 Interaction M pro molecular molecular docking molecular dynamic simulation Mortality novel pandemic pharmacokinetic physiological predicted prediction protease Proteases protocol provide Replication SARS Coronavirus SARS-CoV-2 SARS-CoV-2 main protease screened Screening selected selective severe disease Simulation Structure Structure-based virtual screening Virtual screening virus [DOI] 10.3390/ph14090896 PMC 바로가기 [Article Type] Article
In silico Screening of Natural Phytocompounds Towards Identification of Potential Lead Compounds to Treat COVID-19Molecular Biosciences Published on 2021-07-052022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] Allium analyses Analysis approaches binding free energy catalytic dyad Compound conformational changes coronavirus COVID-19 Curcuma Cys145 died drug Drug discovery drugs His41 hotspot humans identification identify in silico Interaction involved M pro main protease Molecular dynamics simulation natural natural medicinal plants over parameters plant Potential Potential treatment Protein researcher residue S-ACE2 screened Screening selected stability Structure-based virtual screening the binding affinity viral entry Virtual screening Zingiber [DOI] 10.3389/fmolb.2021.637122 PMC 바로가기 [Article Type] Molecular Biosciences
Repurposing of the approved small molecule drugs in order to inhibit SARS-CoV-2 S protein and human ACE2 interaction through virtual screening approachesResearch Article Published on 2020-09-242023-06-15 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), MERS, SARS, [키워드] ACE2 COVID-19 molecular docking SARS-CoV-2 Structure-based virtual screening [DOI] 10.1080/07391102.2020.1824816 PMC 바로가기 [Article Type] Research Article
Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymesResearch Article Published on 2020-04-262023-07-01 Journal: Journal of biomolecular structure & dynamics [Category] SARS, [키워드] ADMET COVID-19 homology modeling MD simulation MM-PBSA Structure-based virtual screening [DOI] 10.1080/07391102.2020.1758791 PMC 바로가기 [Article Type] Research Article