Comprehensive Fragment Screening of the SARS-CoV-2 Proteome Explores Novel Chemical Space for Drug DevelopmentArticle Published on 2022-11-142022-11-15 Journal: Angewandte Chemie (International ed. in English) [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료기술, 치료제, [키워드] binding binding site Chemical chemotypes Comprehensive Consensus COVID19-NMR development drug drug design Drug discovery fragment fragment screening functional identify International Intervention Ligand NMR NMR spectroscopy novel performed predict protease Protein Proteins proteome protocol provide public health RNA genome SARS-CoV-2 SARS-CoV-2. Screening Space the SARS-CoV-2 Vaccines variant variants of concern was used [DOI] 10.1002/anie.202205858 PMC 바로가기
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking결정학적 스크리닝 및 컴퓨터 도킹을 통해 확인된 SARS-CoV-2의 Nsp3 매크로도메인에 대한 단편 결합Research Article Published on 2021-04-142022-08-13 Journal: Science Advances [Category] Biochemistry, COVID-19, SARS, [키워드] active site acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 adenosine adenosine diphosphate Antiviral Antiviral agents antiviral target binding catalytic chemotype chemotypes conformational coronavirus counteract Data collection differential scanning fluorimetry docking effort enzyme Fluorescence foundation fragment heterogeneity homogeneous host-mediated antiviral adenosine diphosphate–ribosylation signaling inhibitor inhibitors isothermal titration calorimetry macrodomain macrodomain-binders massive Mutation nonpathogenic nonstructural protein 3 physiological temperature protein 3 provide respiratory SARS-CoV-2 selected severe acute respiratory syndrome Coronavirus Signaling starting point starting points Structure unique virus viruses X-ray data collection [DOI] 10.1126/sciadv.abf8711 PMC 바로가기 [Article Type] Research Article
Identification of a novel inhibitor of SARS-CoV-2 3CL-PRO through virtual screening and molecular dynamics simulationComputational Biology Published on 2021-04-132022-10-28 Journal: PeerJ [Category] COVID-19, [키워드] 3CL-Pro adopted analyzed antiviral drug approach AutoDock binding caused chemotypes Compound compounds computation conformational coronavirus coronavirus diseases COVID-19 COVID-19 pandemic crystal structures crystallographic structure demonstrated develop deviation Diversity docking drug candidate effective FDA-approved drug fluctuation Frame global effort globe Gromacs High-resolution identification in silico indicated inhibitor insight interval library Ligand ligands main protease molecular docking Molecular dynamics simulation molecular target MPro oral bioavailability other molecules over parameters performed pharmacokinetic Physicochemical properties predicted profiles protease protein-ligand protein-ligand interaction protein-ligand interactions Result RMSD RMSF Safe SARS-CoV-2 selected small molecule target protein the SARS-CoV-2 the SARS-CoV-2 virus Toxicity trajectory treat Vina viral disease Virtual screening while X-ray crystallographic structure [DOI] 10.7717/peerj.11261 PMC 바로가기 [Article Type] Computational Biology