Elucidation of Binding Features and Dissociation Pathways of Inhibitors and Modulators in SARS-CoV-2 Main Protease by Multiple Molecular Dynamics SimulationsArticle Published on 2022-10-122022-11-15 Journal: Molecules [Category] COVID19(2023년), SARS, 치료제, [키워드] 3D structure active site addition applied binding binding features binding site catalytic complexes Confusion Coverage COVID-19 dataset delirium dissociation Dizziness drug candidate drug design Dynamics Effectiveness facilitate feature high affinity information inhibitor Ligand M pro MCCS modulator molecular molecular dynamics simulations MPro Multiple Neurological symptom pathway protease Protein provided reported SARS-CoV-2 Seizures Simulation stroke Vaccine were used [DOI] 10.3390/molecules27206823 PMC 바로가기
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 evaluation of Philippine Natural Products against SARS-CoV-2 Main ProteaseArticle Published on 2022-10-072022-11-15 Journal: Journal of molecular modeling [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] Activation acute respiratory syndrome ADME ADMET antiviral drug betweenness Betweenness centrality binding site catalytic dyad Clinical treatment complex coronavirus COVID-19 database docking experiments drugs enzyme highest in silico In silico methods in vitro in vivo inhibitor inhibitory inhibitory effect Ligand molecular docking molecular dynamics MPro mutated variant natural natural products network network analysis offer pandemic Population potential mechanism predicted product protease Protein reported residue responsible risk SARS-CoV-2 severe COVID-19 Spread the SARS-CoV-2 trajectory Vaccine Vaccines viral replication WHO World Health Organization [DOI] 10.1007/s00894-022-05334-1 PMC 바로가기
Protocol for high-throughput screening of SARS-CoV-2 main protease inhibitors using a robust fluorescence polarization assayArticle Published on 2022-10-032022-11-15 Journal: STAR protocols [Category] COVID19(2023년), SARS, 치료제, [키워드] antiviral agent Biophysics candidate Cell-based Assays Complete COVID-19 expression High Throughput Screening highest inhibitor MPro protease Protein Biochemistry Protein expression and purification protocol purification robust SARS-CoV-2 main protease virus [DOI] 10.1016/j.xpro.2022.101794 PMC 바로가기
Design and synthesis of novel phe-phe hydroxyethylene derivatives as potential coronavirus main protease inhibitorsArticle Published on 2022-10-012022-11-15 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] Antiviral caused clinical trial Compound conducted coronavirus COVID-19 COVID-19 patients derivative docking score example Lopinavir molecular molecular docking molecular dynamic simulation molecular dynamics MPro pandemic protease inhibition Protease inhibitor SARS-CoV-2 stability synthesis [DOI] 10.1080/07391102.2021.1905549 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
In Silico Evaluation of Natural Flavonoids as a Potential Inhibitor of Coronavirus DiseaseArticle Published on 2022-09-272022-11-15 Journal: Molecules [Category] SARS, 치료제, [키워드] ACE2 Compound coronavirus coronavirus disease Coronaviruses COVID-19 death Diseases drug Drug discovery effective flavonoid flavonoids higher affinity Host in silico In silico studies in vitro in vivo Infection inhibit Interaction involved lower binding energy M pro mechanism Medicine MPro natural outbreak Potential proliferation Protein recent researcher Ritonavir SARS-CoV-2 silico study Spike protein Structure therapeutic agent these compound Treatment Wuhan, China [DOI] 10.3390/molecules27196374 PMC 바로가기
Fluorine Atoms on C6H5-Corrole Affect the Interaction with Mpro and PLpro Proteases of SARS-CoV-2: Molecular Docking and 2D-QSAR ApproachesArticle Published on 2022-09-192022-11-15 Journal: International Journal of Molecular Sciences [Category] SARS, 치료제, [키워드] 2D-QSAR 3CL pro acute respiratory syndrome binding binding affinity Compound compounds coronavirus correlation corroles cysteine protease decrease derivative docking score evaluated fluorine in silico in vitro In vitro assay increase in indicated inhibitor insertions Interaction M pro molecular docking MPro NMR nuclear Papain-like protease parameter physical-chemical PLPro protease Quantitative Region SARS-CoV-2 SARS-CoV-2 replication separated target the binding affinity two-dimensional was obtained [DOI] 10.3390/ijms231810936 PMC 바로가기
In Silico Study towards Repositioning of FDA-Approved Drug Candidates for Anticoronaviral Therapy: Molecular Docking, Molecular Dynamics and Binding Free Energy CalculationsArticle Published on 2022-09-142022-11-15 Journal: Molecules [Category] SARS, 신약개발, 치료제, [키워드] AAK1 addition Anti-COVID-19 Anti-SARS-CoV-2 Activity applied binding binding free energy binding pattern calculation candidate Combination complexes computational modeling digoxin drug drug repositioning drugs Dynamics energy Enzymes evaluated exhibited FDA-approved drug Free greater in silico inhibitor inhibitors methodology molecular molecular docking molecular dynamic simulations MPro niclosamide ouabain PLPro Proscillaridin protease Protein provide RdRP repositioning RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 main protease screened suggested target targets tested to define [DOI] 10.3390/molecules27185988 PMC 바로가기
New Chemicals Suppressing SARS-CoV-2 Replication in Cell CultureArticle Published on 2022-09-052022-11-15 Journal: Molecules [Category] SARS, 치료제, [키워드] antiviral drug binding calculated candidate Cell Cell culture Chemical Compound coronavirus cytotoxicity database derivatives develop docked docking EC50 value experiment experiments inhibit SARS-CoV-2 inhibitor inhibitors Ligand main protease molecular MPro New protease protein-ligand quantum chemistry. Replication SARS-CoV-2 SARS-CoV-2 replication selected Selection Seven solvent state suppressed Suppressing the SARS-CoV-2 university Vero E6 [DOI] 10.3390/molecules27175732 PMC 바로가기