Fullerenes against COVID-19: Repurposing C 60 and C 70 to Clog the Active Site of SARS-CoV-2 ProteaseCOVID-19에 대한 풀러렌: SARS-CoV-2 프로테아제의 활성 부위를 막기 위해 C 60 및 C 70 용도 변경Article Published on 2022-03-162022-09-11 Journal: Molecules [Category] SARS, 변종, 신약개발, [키워드] active site Amino acid amino acids Antiviral agents aspecific assist binding binding energy binding pocket C60 C70 carbon catalytic dyad Clog complement Computational chemistry COVID-19 docking drug Drug repurposing effective electrostatic Fullerene inhibitor inhibitors interactions M pro masitinib MM-GBSA molecular molecular dynamics MPro Mutation nanobio interface. protease Protein protonation state repurposing SARS-CoV-2 SARS-CoV-2 protease SARS-CoV-2 virus shown Site the disease the SARS-CoV-2 the SARS-CoV-2 virus Treatment Vaccines variant [DOI] 10.3390/molecules27061916 PMC 바로가기 [Article Type] Article
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main proteasePF-07321332 억제제와 SARS-CoV-2 주요 프로테아제 간의 비공유 상호작용의 특성화Article Published on 2022-01-012022-09-11 Journal: Journal of molecular graphics & modelling [Category] SARS, 치료제, [키워드] 3CL-Pro 3CL-PRO inhibitor addition Anti-SARS-CoV-2 Activity Antiviral approach atomic level binding binding pocket catalytic catalytic dyad characterization characterized Chemical structure clinical trial clinical trials Combination coronavirus Coronavirus main protease COVID-19 Cys145 cysteine drug dyad electrophilic explicit solvent in vitro inhibitor inhibitory Interaction Ligand mechanism molecular dynamics Molecular dynamics simulation molecular dynamics simulations Neutral nitrile PF-07321332 Pfizer protease Protein protonation state residue residues Ritonavir SARS-CoV-2 SARS-CoV-2 main protease Support the SARS-CoV-2 water water molecule water molecules [DOI] 10.1016/j.jmgm.2021.108042 PMC 바로가기 [Article Type] Article
Unusual zwitterionic catalytic site of SARS-CoV-2 main protease revealed by neutron crystallographyArticle Published on 2020-12-112023-07-05 Journal: The Journal of Biological Chemistry [Category] SARS, [키워드] 3CL main protease 3CL Mpro drug design enzyme mechanism Hydrogen bond joint neutron neutron diffraction protonation state room temperature SARS–CoV-2 SARS–CoV-2 3CL main protease viral protease X-ray crystallography [DOI] 10.1074/jbc.AC120.016154 PMC 바로가기
Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL M pro : insights into enzyme mechanism and drug designResearch Papers Published on 2020-11-012022-10-29 Journal: IUCrJ [Category] COVID-19, [키워드] 3CL 3CL Mpro 3CL main protease binding catalytic catalytic dyad caused COVID-19 Cys145 cysteine cysteine oxidation cysteine residue drug design enzyme enzyme mechanism inhibitors initiate knowledge M pro mechanism novel coronavirus SARS-CoV-2 physiological protease protease inhibitors protonation state reactive reactivity reduced replication of SARS-CoV-2 reported reveal room-temperature X-ray crystallography SARS-CoV-2 SARS-CoV-2 replication Spread Structure suggested the disease transfer Treatment Vaccine virus worldwide pandemic X-ray crystallography [DOI] 10.1107/S2052252520012634 PMC 바로가기 [Article Type] Research Papers
Protein-sol pKa: prediction of electrostatic frustration, with application to coronavirusesApplications Notes Published on 2020-10-152022-10-28 Journal: Bioinformatics [Category] Coronavirus, [키워드] acidic pH Alter ambient conformational conformations conserved coronavirus coronavirus spike protein coronavirus spike proteins demonstrated electrostatic endosomal pH group groups histidine implementation Influenza virus Intensive motivation murine hepatitis virus predicted protonation state residues Result solvent variant [DOI] 10.1093/bioinformatics/btaa646 PMC 바로가기 [Article Type] Applications Notes
Room-temperature neutron and X-ray data collection of 3CL M pro from SARS-CoV-2Research Communications Published on 2020-10-012022-10-28 Journal: Acta Crystallographica. Section F [Category] COVID-19, MERS, SARS, [키워드] 3CL 3CL Mpro catalytic catalytic dyad catalytic site cleavage collected Cys145 cysteine protease described determine enzyme functional His41 inactive information M pro mechanism neutron diffraction polyproteins pp1a pp1ab Proteins protonation state replication of SARS-CoV-2 residue SARS-CoV-2 X-ray X-ray data collection X-ray diffraction [DOI] 10.1107/S2053230X20011814 PMC 바로가기 [Article Type] Research Communications
Assessment of proton-coupled conformational dynamics of SARS and MERS coronavirus papain-like proteases: Implication for designing broad-spectrum antiviral inhibitorsARTICLES Published on 2020-09-212022-10-30 Journal: The Journal of Chemical Physics [Category] COVID-19, SARS, [키워드] acute respiratory syndrome antiviral drug antiviral inhibitor assessment assist calculated catalytic caused computation conformational coronavirus CoV cysteine cysteine protease drug target Evidence flexible GPU Hypothesis inhibitor lack MERS coronavirus MERS-CoV Middle East modulate molecular Outbreaks pandemic Papain-like protease physiological plasticity PLPro Prevent protonation state residue respiratory syndrome coronavirus SARS-CoV SARS-CoV-2 Simulation starting point structure-based design Support supported viral life cycle [DOI] 10.1063/5.0020458 PMC 바로가기 [Article Type] ARTICLES