An integrated metabolomic and proteomic approach for the identification of covalent inhibitors of the main protease (Mpro) of SARS-COV-2 from crude natural extractsArticle Published on 2023-01-152022-11-15 Journal: Talanta [Category] SARS, 유전자 메커니즘, 치료제, [키워드] Analysis applied approach baicalein binding carried catalytic characteristic Chinese complementary complex Compound Covalent binder Cys145 database drug target electrophilic Final functional HIS163 HIS164 His41 independent inhibitor inhibitors Ion knowledge M pro M(pro) mass mass spectrometry maturation metabolomic metabolomics Michael molecular dynamics MPro nucleophilic peptide platform polyprotein protease protein-ligand Proteins proteomic proteomics residue SARS-CoV-2 SARS-CoV-2. Scutellaria baicalensis tested the SARS-CoV-2 [DOI] 10.1016/j.talanta.2022.123824 PMC 바로가기
An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study분자 도킹 연구를 이용한 SARS-CoV-2 주요 단백질 분해 효소의 잠재적 억제제 식별에 대한 조사Article Published on 2021-06-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] Coronavirus, SARS, 치료제, [키워드] active site acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 affecting anti-fungals anti-viral drug anti-virals approach blind catalytic caused clinical trial clinical trials coronavirus Cys145 drug Efficiency Emetine followed by GLN189 Glu166 Gly143 Health Organization hesperidin highest HIS163 HIS164 His41 identify in vitro in vivo include Indinavir Infectious disease inhibitor inhibitors inhibitors of SARS-CoV-2 Lopinavir molecular molecular docking molecules MPro natural products. nematodes new strain pandemic protease residue residues Ritonavir rutin SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Mpro SARS-CoV-2 protease severe acute respiratory syndrome Coronavirus the SARS-CoV-2 Treatment viral replication virus WHO World Health Organization [DOI] 10.1080/07391102.2020.1763201 PMC 바로가기 [Article Type] Article
Identification of tuna protein-derived peptides as potent SARS-CoV-2 inhibitors via molecular docking and molecular dynamic simulation분자 도킹 및 분자 역학 시뮬레이션을 통한 강력한 SARS-CoV-2 억제제로서의 참치 단백질 유래 펩타이드 식별Article Published on 2021-04-162022-09-11 Journal: Food chemistry [Category] SARS, 치료제, [키워드] ACE2 ACE2 binding Analysis Antiviral binding carbon Cys145 docking electrostatic interaction electrostatic interactions elicit GLN189 Glu166 Gly143 HIS164 His41 hydrogen Hydrogen bond hydrogen bonds identification identify inhibiting inhibitor inhibitory Interaction M pro M(pro) mechanism molecular molecular docking molecular docking analysis peptide peptides Protein Protein supplementation. receptor receptor ACE2 residue residues SARS-CoV-2 target targets Thr190 THR26 Virtual screening vital role vital roles was performed [DOI] 10.1016/j.foodchem.2020.128366 PMC 바로가기 [Article Type] Article
In silico evaluation of the compounds of the ayurvedic drug, AYUSH-64, for the action against the SARS-CoV-2 main proteaseOriginal Research Article (Experimental) Published on 2021-02-252022-10-30 Journal: Journal of Ayurveda and Integrative Medicine [Category] COVID-19, [키워드] 2019-nCoV 6LU7 Abstract Analysis Anti-inflammatory anti-viral drug approved AutoDock AYUSH-64 binding energy Clinical studies Clinical use complex Compound conducted Corona Council COVID-19 Cys145 disease docked drug drug target Dynamics simulations enzyme Epidemic evaluate exhibit health emergency highest HIS164 identify Image in silico India ingredient Interaction Ligand M pro main protease management material molecular molecular docking molecular dynamics Molecular dynamics simulation objective pandemic PDB performed positive potential treatment option protease Public residues respiratory Result SARS-CoV-2 screened selected stability the disease the SARS-CoV-2 Vaccine were used [DOI] 10.1016/j.jaim.2021.02.004 PMC 바로가기 [Article Type] Original Research Article (Experimental)
Interrelated Mechanism by Which the Methide Quinone Celastrol, Obtained from the Roots of Tripterygium wilfordii , Inhibits Main Protease 3CL pro of COVID-19 and Acts as Superoxide Radical ScavengerArticle Published on 2020-12-042022-10-29 Journal: International Journal of Molecular Sciences [Category] COVID-19, MERS, SARS, [키워드] 3CL pro Act Amino acid amino acids antioxidant celastrol coronavirus disease covalent bond COVID-19 cyclic voltammetry described Dexamethasone effective functional HIS164 His41 inhibitor Interaction mechanism medication methide quinone molecular molecular mechanism observé oxygen Patient protease quinone Radical root scavenger scavenging severe symptoms Superoxide supported thiolate transfer X-ray diffraction [DOI] 10.3390/ijms21239266 PMC 바로가기 [Article Type] Article