Pharmacophore based virtual screening for natural product database revealed possible inhibitors for SARS-COV-2 main protease천연물 데이터베이스에 대한 약전 기반 가상 스크리닝을 통해 SARS-COV-2 주요 프로테아제에 대한 가능한 억제제가 밝혀졌습니다.Article Published on 2022-05-012022-09-11 Journal: Virology [Category] COVID19(2023년), SARS, 치료제, [키워드] absence antiviral drug approved candidate Candidates Compound compounds COVID-19 COVID-19 pandemic COVID-19 virus database diterpene drug effort eight Ent-kaurane enzyme Health Infection inhibitor inhibitors main protease inhibitors molecular docking MPro Nature nucleus overcome pharmacophore positive problems protease protease inhibitors proteinase provide reported SARS-CoV-2 SARS-CoV-2 main protease suggested terpenoids triggered Virtual screening virus infection [DOI] 10.1016/j.virol.2022.03.003 PMC 바로가기 [Article Type] Article
In silico evaluation of Vitis amurensis Rupr. Polyphenol compounds for their inhibition potency against COVID-19 main enzymes Mpro and RdRpReview article Published on 2022-05-012022-10-05 Journal: Saudi Pharmaceutical Journal : SPJ [Category] 신약개발, 치료제, [키워드] anti-viral activity antiviral activities antiviral activity approach approved binding caffeic acid caused Characteristics Chinese Compound compounds COVID-19 COVID-19 disease docking study drug drug candidate drug-likeness drugs enzyme explained ferulic acid FIVE Health Infection Inhibitory effects molecular docking Molecular docking study MPro naringenin novel SARS-CoV-2 virus offer pandemic pharmacokinetic analysis Pneumonia polyphenol polyphenols quercetin RdRP RdRp active site recent Replication reported SARS-CoV-2 the SARS-CoV-2 therapeutic effect Transcription Transmission Treatment Vitis amurensis WHO World Health Organization [DOI] 10.1016/j.jsps.2022.02.014 [Article Type] Review article
An orally available Mpro inhibitor is effective against wild-type SARS-CoV-2 and variants including Omicron Research Published on 2022-04-272022-10-05 Journal: Nature Microbiology [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] ACE2 ameliorated Antiviral antiviral potency B.1.1.529 B.1.1.7 B.1.617.1 Developing drug target EC50 effective IC50 in viral in vitro in vivo Infection inhibitor K18-hACE2 lethal infection lung mice MPro nasal omicron oral oral bioavailability protease provide Replication SARS-CoV-2 SARS-CoV-2 Mpro SARS-CoV-2 variant survival tissue damage transgenic mice Treatment variant variants wild-type SARS-CoV-2 [DOI] 10.1038/s41564-022-01119-7 [Article Type] Research
Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics기계 학습, 도킹, MM-PBSA 계산 및 메타역학을 기반으로 한 SARS-COV-2 주요 프로테아제에 대한 잠재적 억제제의 컴퓨터 예측Article Published on 2022-04-222022-09-11 Journal: PLoS ONE [Category] COVID19(2023년), SARS, 신약개발, 치료기술, 치료제, [키워드] alternative ambenonium approach approved binding energy calculated CHARMM complex Compound compounds COVID-19 dataset described detect Diseases docking docking experiment drug emerging disease enrichment Factor FDA highlighting Histamine histamine receptor HIV-1 reverse transcriptase house inhibit inhibitor input Interaction knowledge lack Metadynamics Mitigation molecules MPro output PDB predict protease Protein protein targets rates of infection receptor researcher reverse transcriptase SARS-CoV-2 main protease SARS-CoV-2 Mpro scored Serotonin strong interaction the epidemic time-consuming Treatment [DOI] 10.1371/journal.pone.0267471 PMC 바로가기 [Article Type] Article
Advances in the Development of SARS-CoV-2 Mpro InhibitorsSARS-CoV-2 Mpro 억제제 개발의 발전Review Published on 2022-04-142022-09-11 Journal: Molecules [Category] Coronavirus, COVID19(2023년), SARS, 치료제, [키워드] acting advance antiviral drugs carried Chemical structure Compound COVID-19 demonstrated development displaying drug effort high affinity inhibitor inhibitors Initially main protease MERS MERS-CoV MPro outbreak peptide peptides protease Proteases reactive reported SARS-CoV SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Mpro Scientific community sequence small molecule tested these compound these compounds virus [DOI] 10.3390/molecules27082523 PMC 바로가기 [Article Type] Review
Bat coronaviruses related to SARS-CoV-2: what about their 3CL proteases (MPro)?Article Published on 2022-04-132023-07-02 Journal: Journal of Enzyme Inhibition and Medicinal Chemist [Category] COVID19(2023년), SARS, [키워드] BANAL bat coronavirus Laos MPro Paxlovid sarbecovirus SARS-CoV-2 [DOI] 10.1080/14756366.2022.2062336 PMC 바로가기
An extended conformation of SARS-CoV-2 main protease reveals allosteric targetsSARS-CoV-2 주요 프로테아제의 확장된 형태는 알로스테릭 표적을 나타냅니다Article Published on 2022-04-122022-09-11 Journal: Proceedings of the National Academy of Sciences of [Category] COVID19(2023년), SARS, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 autocleavage binary catalysis catalytic domain conformation conformational change coronavirus develop dimeric dissociate domain inhibit inhibitor M pro maturation monomer monomeric MPro Mpro compact conformation Mpro extended conformation nanobodies nanobody protease required reveal SARS-CoV-2 SARS-CoV-2 main protease severe acute respiratory syndrome Coronavirus target targets viral replication [DOI] 10.1073/pnas.2120913119 PMC 바로가기 [Article Type] Article
Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico StudyArticle Published on 2022-04-052023-07-08 Journal: Medicina [Category] COVID19(2023년), [키워드] molecular docking Molecular dynamics simulation MPro Papain-like protease SARS-CoV-2 [DOI] 10.3390/medicina58040515 PMC 바로가기
Predicted coronavirus Nsp5 protease cleavage sites in the human proteomeResearch Published on 2022-04-042023-07-01 Journal: BMC Genomic Data [Category] COVID19(2023년), SARS, [키워드] 3CLpro coronavirus COVID-19 human proteins Human proteome MPro nsp5 protease SARS-CoV-2 [DOI] 10.1186/s12863-022-01044-y PMC 바로가기 [Article Type] Research
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