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
A computational study of metal-organic frameworks (MOFs) as potential nanostructures to combat SARS-CoV-2Article Published on 2022-09-202022-11-15 Journal: Scientific Reports [Category] SARS, 치료제, [키워드] ACE acute respiratory syndrome angiotensin-converting enzyme 2 antibody antiviral drug binding biological molecule carrier coronavirus COVID-19 Critical deformation determine drug host cells inhibitor Interaction investigated M pro MOF molecular nanobody non-structural protein protease Protein receptor S protein SARS-CoV-2 secondary structure Spike protein surface protein tested Vaccine virus replication [DOI] 10.1038/s41598-022-19845-7 PMC 바로가기
Identification of SARS-CoV-2 Main Protease Inhibitors from a Library of Minor Cannabinoids by Biochemical Inhibition Assay and Surface Plasmon Resonance Characterized Binding AffinityArticle Published on 2022-09-192022-11-15 Journal: Molecules [Category] SARS, 치료제, [키워드] activity acute respiratory syndrome affinity binding binding affinity biochemical biochemical assay cannabinoid chemotype coronavirus coronavirus disease COVID-19 decarboxylation Effect evaluated Evidence finding identification in silico inhibition inhibitor inhibitory effect library M pro main protease (Mpro) minor minor cannabinoids molecular docking molecular interaction Plasmon protease Protein Replication reported resonance SARS-CoV-2 SPR structure and activity relationship Support surface Surface plasmon resonance. the binding affinity therapeutic target [DOI] 10.3390/molecules27186127 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 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
Structural Basis for the Inhibition of Coronaviral Main Proteases by a Benzothiazole-Based InhibitorArticle Published on 2022-09-182022-11-15 Journal: Viruses [Category] SARS, 변종, 치료제, [키워드] acute respiratory syndrome Analysis Antiviral antivirals Basis binding caused consequence coronavirus Coronavirus-2 Coronaviruses COVID-19 crystal structure defined determinant effective effective inhibitor enzyme Health inhibition inhibitor M pro main protease maturation mechanism MERS-CoV molecular other coronaviruses promote protease provide required SARS-CoV SARS-CoV-2 Spread Treatment unique Vaccine variant viral replication warhead. YH-53 [DOI] 10.3390/v14092075 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
Identification of Drug Combination Therapies for SARS-CoV-2: A Molecular Dynamics Simulations ApproachArticle Published on 2022-09-092022-11-15 Journal: Drug design, development and therapy [Category] SARS, 신약개발, 치료제, [키워드] 3CL antiviral activity Antiviral treatment approved approved drug binding binding site carried caused Compound compounds conformational change coronavirus COVID-19 drug drug combination drug combinations Drug repurposing drug synergy Dynamics effective Efficacy enzyme Favipiravir identification in silico in vitro in vitro assays Infectious disease inhibitor inhibitory effect Ligand ligand docking M pro molecular Molecular dynamics simulation molecular dynamics simulations multiple binding sites. pandemic predicted protease Protein target Proteins provide reduced SARS-CoV-2 SARS-CoV-2 viral screened Simulation suggested synergism synergistic Toxicity Treatment treatments for COVID-19 virus [DOI] 10.2147/DDDT.S366423 PMC 바로가기
X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturationArticle Published on 2022-09-032022-11-16 Journal: Nature Communications [Category] SARS, 변종, [키워드] Analysis Antiviral binding C-terminal C-terminally capture catalytic cause cleavage cleavage site cleavage sites Complete complex coronavirus 2 COVID-19 enzyme event form Interaction M pro maturation mutant non-structural protein pathogen plasticity polyprotein polyproteins Prevent protease provide representing respiratory responsible SARS-CoV-2 specificity substrates the SARS-CoV-2 therapeutic unique X-ray X-ray crystallographic structure [DOI] 10.1038/s41467-022-32854-4 PMC 바로가기
Repurposing drugs and identification of inhibitors of integral proteins (spike protein and main protease) of SARS-CoV-2SARS-CoV-2의 필수 단백질(스파이크 단백질 및 주요 프로테아제) 억제제의 용도 변경 및 식별Article Published on 2022-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] analysis binding energy Cefoperazone Clinical use Compound Coronavirus infection COVID-19 docked domain drug effort EGCG Emergency exhibited FIVE glycoprotein GRN HCQ Hydroxychloroquine identify Infection inhibitor inhibitors inhibitors of SARS-CoV-2 Inhibitory effects Lopinavir LPV M pro main protease enzyme MDs molecular molecular docking molecular dynamic simulations MPro nelfinavir outbreak predicted protease Protein Public public health emergency RBD RDV Receptor-binding domain recorded Remdesivir repurposing SARS-CoV SARS-CoV-2 SARS-CoV-2 spike protein screened spike (S) glycoprotein. Spike protein were used WHO World Health Organisation Zafirlukast [DOI] 10.1080/07391102.2021.1886993 PMC 바로가기 [Article Type] Article
Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the proteinSARS-CoV-2 주요 프로테아제의 억제: 단백질의 이량체 계면을 표적으로 하는 용도 변경 연구Article Published on 2022-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] binding energy catalytic dyad catalytically change characterized conformational coronavirus disease coronavirus disease-2019 COVID-19 crystal structure crystal structures Diosmin displaying Drug repurposing DrugBank database elicited eluxadoline Glu166 homodimer inhibition inhibitor inhibitors lethality rate Local M pro main protease modulated molecular molecular dynamics Molecular dynamics simulation molecular dynamics simulations novel target site. pandemic performed positive prominence Prophylaxis protease Protein reported residue SARS-CoV-2 Ser1 Simulation Spread target Therapeutics Trajectories trajectory Treatment Virtual screening Wuhan Wuhan, China Zinc [DOI] 10.1080/07391102.2021.1910571 PMC 바로가기 [Article Type] Article