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
Penicillin Derivatives Inhibit the SARS-CoV-2 Main Protease by Reaction with Its Nucleophilic Cysteine페니실린 유도체는 친핵성 시스테인과 반응하여 SARS-CoV-2 주요 프로테아제를 억제합니다Article Published on 2022-06-092022-09-11 Journal: Journal of medicinal chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] analyses Analysis Bacterial Clinical efficacy complex COVID-19 COVID-19 treatment crystallographic analyses cysteine cysteine proteases derivative Enzymes highlight inhibitor inhibitors M pro mass spectrometric mechanism nucleophilic penicillin protease reaction SARS-CoV-2 main protease Serine shown synthesis the SARS-CoV-2 Treatment [DOI] 10.1021/acs.jmedchem.1c02214 PMC 바로가기 [Article Type] Article
Inhibition of Cysteine Proteases by 6,6′-Dihydroxythiobinupharidine (DTBN) from Nuphar luteaArticle Published on 2021-08-052022-10-30 Journal: Molecules [Category] COVID-19, MERS, SARS, [키워드] Nuphar 6,6′-dihydroxythiobinupharidine binding binding site biochemical catalytic cathepsin Complexes condition covalent docking COVID-19 cysteine cysteine protease cysteine proteases demonstrated derivative determine disulfide bond docking docking results electrophilic inactive inhibition inhibitors Interaction lack M pro MPro mechanism molecular molecular dynamic simulation nucleophilic Nuphar performed reactivity SARS-CoV-2 shown specificity stability suggested supported tested [DOI] 10.3390/molecules26164743 PMC 바로가기 [Article Type] Article
In silico Studies on the Interaction between Mpro and PLpro From SARS-CoV-2 and Ebselen, its Metabolites and DerivativesSARS-CoV-2와 Ebselen, 그 대사 산물 및 파생물에서 Mpro와 PLpro 간의 상호 작용에 대한 인 실리코 연구Article Published on 2021-08-012022-09-11 Journal: Molecular informatics [Category] SARS, 치료제, [키워드] active sites antiviral drugs carbonyl caused COVID-19 COVID-19 pandemic cysteine density Density functional theory derivative derivatives DFT docking Ebselen electrophilic energetics enzyme Enzyme inhibition Enzymes ethaselen in vitro inhibit inhibitor inhibitors Interaction Jin metabolite molecules MPro Nature nucleophilic organoselenium Papain Papain-like protease PLPro protease Protease. Proteases SARS-CoV-2 target tested the SARS-CoV-2 theory thiol Treatment virus replication [DOI] 10.1002/minf.202100028 PMC 바로가기 [Article Type] Article
Copper-catalysed amination of alkyl iodides enabled by halogen-atom transfer Research Published on 2021-07-122022-10-05 Journal: Nature Catalysis [Category] 치료제, [키워드] activated analogues introduced nucleophilic precursor provide reaction substrates temperature transfer utility [DOI] 10.1038/s41929-021-00652-8 [Article Type] Research
The Relevance of Plant-Derived Se Compounds to Human Health in the SARS-CoV-2 (COVID-19) Pandemic EraReview Published on 2021-06-252022-10-28 Journal: The Cochrane database of systematic reviews [Category] COVID-19, [키워드] absorbed accumulated addition Adequate antioxidant catalytic activity catalytic center caused Cell complementary Compound country COVID-19 dietary drug ENhance Epidemic Features Frequency Health Human immune system Impact inorganic insertion mechanism metabolic disorder metabolism metal ions Mutation normal physiological processes Novel coronavirus nucleophilic organic Se oxidants pharmacological plant plant-selenium compounds Population Protein reduce Relevance SARS-CoV-2 selenite Selenoproteins the SARS-CoV-2 Treatment Vaccine viral infections Viral load [DOI] 10.3390/antiox10071031 PMC 바로가기 [Article Type] Review
Mass spectrometry reveals potential of β-lactams as SARS-CoV-2 M pro inhibitors † †Electronic supplementary information (ESI) available: Experimental details and inhibition data. See DOI: 10.1039/d0cc06870eChemistry Published on 2021-02-112022-11-01 Journal: Chemical communications (Cambridge, England) [Category] COVID-19, MERS, [키워드] Anti-viral Chemotherapy cysteine ESI highlighting identify information inhibitor inhibitors M pro mass spectrometry new SARS-CoV-2 nucleophilic protease reveal SARS-CoV-2 [DOI] 10.1039/d0cc06870e PMC 바로가기 [Article Type] Chemistry
Pseudo-Dipeptide Bearing α,α -Difluoromethyl Ketone Moiety as Electrophilic Warhead with Activity against CoronavirusesArticle Published on 2021-01-302022-10-29 Journal: International Journal of Molecular Sciences [Category] COVID-19, [키워드] A549 activity Antiviral Bearing bind binding carried Cell cells comparable coronavirus cysteine proteases cytotoxicity difluoromethyl ketone distress docking evaluated fibroblast HCoV-229E human coronavirus human coronaviruses human embryonic lung in silico analysis indicated inhibit ketone M pro moiety Molecular dynamics simulation New nucleophilic performed protease SARS-CoV-2 SARS-CoV-2 Mpro similarity transfer viral cytopathic effect viral replication warhead [DOI] 10.3390/ijms22031398 PMC 바로가기 [Article Type] Article
Potential of Plant Bioactive Compounds as SARS-CoV-2 Main Protease (M pro ) and Spike (S) Glycoprotein Inhibitors: A Molecular Docking StudyResearch Article Published on 2020-12-232022-10-28 Journal: Scientifica [Category] COVID-19, [키워드] acute respiratory syndrome antimalarial antiretroviral drug approach AutoDock binding free energy calculated candidate caused Chloroquine complex Compound compounds coronavirus coronavirus disease COVID-19 criteria determine docking docking score drug drugs electrophilic evaluate evaluated FDA FIVE gallate glycoprotein hesperidin highest affinity humans hydroxychloroquine sulfate in vitro in vivo indicated Infection inhibit inhibitors investigated kaempferol M pro meet molecular docking nucleophilic oral bioavailability outbreak pandemic plant Potential proliferation protease protein-ligand reactivity Region researcher SARS-CoV-2 selected spike spike glycoprotein treat Treatment was performed were used [DOI] 10.1155/2020/6307457 PMC 바로가기 [Article Type] Research Article
Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replicationArticle Published on 2020-08-272022-10-04 Journal: Nature Communications [Category] 변종, 치료제, [키워드] 3CL pro block Cell culture cleavage coronavirus Coronavirus infection COVID-19 crystal structure Cys145 drug candidate drug target effective inhibitor Feline infectious peritonitis inhibit inhibitor inhibitors of SARS-CoV-2 M pro Modification NMR analysis nucleophilic polyprotein proceed protease Protease inhibitor Proteases Replication reveal SARS-CoV SARS-CoV-2 SARS-CoV-2 replication Target identification treat treated Treatment Trial virus virus replication X-ray crystallography [DOI] 10.1038/s41467-020-18096-2 PMC 바로가기 [Article Type] Article