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
Targeting SARS-CoV-2 Main Protease for Treatment of COVID-19: Covalent Inhibitors Structure-Activity Relationship Insights and Evolution PerspectivesArticle Published on 2022-10-132022-11-15 Journal: Journal of medicinal chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] analysis analyzed antiviral drug catalytic category cysteine eight electrophilic enzyme example highlighting in silico in vitro in vivo inhibitor inhibitors insight involved mechanism Pathways protease protocols provided reactive relationship Replication reported SARS-CoV-2 Scientific community selective target targeting the SARS-CoV-2 virus without affecting [DOI] 10.1021/acs.jmedchem.2c01005 PMC 바로가기
Peptidomimetic inhibitors of TMPRSS2 block SARS-CoV-2 infection in cell cultureTMPRSS2의 펩티드모방 억제제는 세포 배양에서 SARS-CoV-2 감염을 차단합니다Article Published on 2022-07-082022-09-11 Journal: Communications Biology [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] antiviral agent Antiviral agents Blood camostat Camostat mesylate candidate catalytic site Cell culture clinical development Coagulation comparable Compound COVID-19 COVID-19 therapy Delta Efficacy electrophilic host cell in silico in vitro inhibit inhibit SARS-CoV-2 inhibitors of TMPRSS2 molecular docking studies Molecular docking study omicron plasma Prevent Proteases Protein pseudovirus entry SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 variant selected Serine serum and plasma spike target the SARS-CoV-2 therapy TMPRSS2 TMPRSS2 inhibitor TMPRSS2 inhibitors transmembrane serine protease transmembrane serine protease 2 TRAP viruses [DOI] 10.1038/s42003-022-03613-4 PMC 바로가기 [Article Type] Article
Fast and Effective Prediction of the Absolute Binding Free Energies of Covalent Inhibitors of SARS-CoV-2 Main Protease and 20S ProteasomeSARS-CoV-2 주요 프로테아제 및 20S 프로테아좀의 공유 억제제의 절대 결합 자유 에너지의 빠르고 효과적인 예측Article Published on 2022-05-042022-09-11 Journal: Journal of the American Chemical Society [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] accelerated activities Amino acid applicability approach binding affinities binding affinity binding free energy cause computational method covalent bond COVID-19 COVID-19 pandemic Degradation drug Effect effective electrophilic energetics energy enzyme evaluate exploration Free globe inhibitor inhibitors inhibitors of SARS-CoV-2 interactions M pro modulation powerful tool prediction protease proteasome Protein protocol public health emergency reaction reservation robust SARS-CoV-2 shown significantly target Therapeutic strategies variant warhead water [DOI] 10.1021/jacs.2c00853 PMC 바로가기 [Article Type] Article
In Silico Drug Repositioning to Target the SARS-CoV-2 Main Protease as Covalent Inhibitors Employing a Combined Structure-Based Virtual Screening Strategy of Pharmacophore Models and Covalent DockingSilico 약물 재배치에서 SARS-COV-2 주 프로테아제를 표적화하여 약물 코어 모델 및 공유 도킹의 결합 된 구조 기반 가상 스크리닝 전략을 사용하는 공유 억제제로서Article Published on 2022-04-032022-08-31 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] Adding affinity appearance Bicalutamide caused Cimetidine cleavage CMX-2043 Combined complex conserved coronavirus covalent binding covalent inhibitors Cys145 cysteine docking drug drug repositioning DrugBank drugs effective Efficacy Efficiency electrophilic energy contribution energy contributions Epidemic FDA FDA-approved drug FDA-approved drugs identify inhibitor inhibitor N3 inhibitors inhibitors of SARS-CoV-2 Interaction Ixazomib limit M pro mechanism Michael Model molecular MPro pharmacophore pharmacophore modeling Probability protease proteinase provided Replication repositioning required SARS-CoV-2 SARS-CoV-2 coronavirus SARS-CoV-2 Mpro Scopolamine Screening Spread Strategy structure-based virtual screening. target the SARS-CoV-2 therapeutic target Treatment Vaborbactam Vaccines variety Viral viral variant Viral variants Virtual screening [DOI] 10.3390/ijms23073987 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 SARS-CoV-2. Support the SARS-CoV-2 water water molecule water molecules [DOI] 10.1016/j.jmgm.2021.108042 PMC 바로가기 [Article Type] Article
Auranofin: Past to Present, and repurposingReview article Published on 2021-12-012022-10-05 Journal: International immunopharmacology [Category] SARS, 신약개발, [키워드] activated acute respiratory syndrome anti-infection Arachidonic acid metabolism auranofin Cancer Cell cell membrane Compound coronavirus cytokine disease Diseases drug Effect electrophilic hydrophobicity Infection Inflammatory inhibited involved mechanism mechanism of action mRNA NF-κB nitric oxide novel Nrf2 oxidative physiological conditions present proinflammatory Protein repurposing responsible rheumatoid arthritis Stress treat Treatment upstream [DOI] 10.1016/j.intimp.2021.108272 [Article Type] Review article
Antiviral Activities of Halogenated Emodin Derivatives against Human Coronavirus NL63Article Published on 2021-11-112022-10-30 Journal: Molecules [Category] COVID-19, MERS, [키워드] 1,3,8-trihydroxy-6-methylanthracene-9,10-dione activity analogue antiviral activities antiviral activity comparable coronavirus COVID-19 COVID-19 outbreak derivative derivatives drug effective electrophilic emodin generate halogenated emodin HCoV-NL63 Human coronavirus human coronavirus NL63 Imatinib IMPROVE initial Modification natural NL63 plant plants reaction Remdesivir respiratory SAR SARS-CoV-2 significantly Toxicity Treatment Vaccine Vero cells Viral diseases [DOI] 10.3390/molecules26226825 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