Bioactive potentiality of secondary metabolites from endophytic bacteria against SARS-COV-2: An in-silico approachSARS-COV-2에 대한 내생 세균의 2차 대사 산물의 생리 활성 가능성: In-silico 접근Article Published on 2022-08-042022-09-11 Journal: PLoS ONE [Category] SARS, 치료기술, 치료제, [키워드] 3CLpro accelerate accession number aligned ammonia analyses Analysis analyzed antioxidant approach associations Bacillus Bacteria Bacterial biochemically chymotrypsin Chymotrypsin-like protease collected Compound computational tool coronavirus Culture docked docking scores drug-likeness effective enzyme flask culture flavonoid GenBank identify in silico analysis in-silico inhibitor Interaction isolate Lopinavir metabolite metabolites Micrococcus morphologically nine NMR nucleotide nucleotide sequence outcome performed phytohormone plant profiles protease protein-protein network protein-protein networks protocol Pseudomonas species rDNA reported Research Sanger sequencing Secondary Metabolite sequence similarity Staphylococcus structures submission target protein target proteins tested these compounds was performed were assessed [DOI] 10.1371/journal.pone.0269962 PMC 바로가기 [Article Type] Article
Computational investigation of drug bank compounds against 3C-like protease (3CL pro) of SARS-CoV-2 using deep learning and molecular dynamics simulation딥 러닝 및 분자 역학 시뮬레이션을 사용한 SARS-CoV-2의 3C 유사 프로테아제(3CL pro)에 대한 약물 은행 화합물의 전산 조사Article Published on 2022-08-012022-09-11 Journal: Molecular diversity [Category] SARS, 신약개발, 치료제, [키워드] 3CL pro 3CLpro acid binding binding affinity blocking checked Chymotrypsin-like protease Compound condition COVID-19 COVID-19 pandemic database deep deep learning develop drug Drug Bank Drug bank database Drug repurposing Efficacy enzyme evaluate Final FIVE initial initial stage Methylphosphonic acid molecular docking molecular dynamics Molecular dynamics simulation parameter protease Regression model responsible RMSD RMSF SARS-CoV-2 SARS-CoV-2 virus screened tested the SARS-CoV-2 virus urea [DOI] 10.1007/s11030-021-10330-3 PMC 바로가기 [Article Type] Article
In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation분자 도킹 시뮬레이션을 사용한 SARS-CoV-2의 잠재적 억제제로서의 천연물 스크리닝Article Published on 2022-03-012022-09-11 Journal: Chinese journal of integrative medicine [Category] SARS, 치료제, [키워드] 3CL 3CL pro ABL1 acting activated acute respiratory syndrome acute respiratory syndrome coronavirus angiotensin angiotensin converting enzyme anti-SARS-CoV-2 berbamine betulinic acid binding affinity calcineurin carried Cepharanthine chymotrypsin Chymotrypsin-like protease Compound compounds coronavirus derivative drug emodin enzyme glucogallin homolog human coronaviruses in-silico juglanin leukemia molecular molecular docking molecular docking studies Molecular docking study MOST murine natural natural products-derived anti-SARS-CoV-2 candidates NFAT non-structural protein nonstructural proteins nsp10 nsp13 nsp14 Nsp15 Other Papain Papain-like protease performed Potential product protease Protein quercetin RdRP receptor RNA-dependent RNA polymerase S protein SARS-CoV-2 screened Screening Serine serine 2 severe acute respiratory syndrome Coronavirus Simulation spike glycoprotein structural proteins T-cell T-cells tanshinone tanshinone I target target protein target proteins these compound these compounds transmembrane [DOI] 10.1007/s11655-021-3504-5 PMC 바로가기 [Article Type] Article
Potential inhibitors of the main protease of SARS-CoV-2 and modulators of arachidonic acid pathway: Non-steroidal anti-inflammatory drugs against COVID-19SARS-CoV-2의 주요 프로테아제 및 아라키돈산 경로 조절제의 잠재적 억제제: COVID-19에 대한 비스테로이드성 항염증제Article Published on 2021-09-012022-09-11 Journal: Computers in biology and medicine [Category] SARS, 신약개발, 치료제, [키워드] 3CLpro anti-inflammatory drug anti-viral drug Anti-viral drugs antiviral drugs arachidonic acid Arachidonic acid pathway attenuate AutoDock AutoDock vina binding affinities binding affinity Candidates chymotrypsin Chymotrypsin-like protease Compound conducted COVID-19 Cytokine storm dataset develop Disturbed docking docking result docking results downregulation evaluated Final Gene expression profiling hepatotoxicity highlight inflammatory mediator Inflammatory mediators inhibitor inhibitor N3 Interaction investigated Ligand lower binding energy metabolic molecular molecular docking Molecular simulation NCBI GEO non-steroidal anti-inflammatory drug Non-steroidal anti-inflammatory drugs NSAID NSAIDS pathway performed perturbations Potential predicted protease Repository SARS-CoV-2 SARS-CoV2 selected Systems biology Talniflumate target the cytokine storm the SARS-CoV-2 Z-score [DOI] 10.1016/j.compbiomed.2021.104686 PMC 바로가기 [Article Type] Article
Virtual screening of plant-derived compounds against SARS-CoV-2 viral proteins using computational tools컴퓨터 도구를 사용한 SARS-CoV-2 바이러스 단백질에 대한 식물 유래 화합물의 가상 스크리닝Article Published on 2021-08-102022-09-11 Journal: The Science of the total environment [Category] SARS, 치료제, [키워드] 3-chymotrypsin-like protease addition amyrin antiviral activity Atazanavir AutoDock binding Chloroquine chymotrypsin Chymotrypsin-like protease Compound computational tool Control COVID-19 COVID-19 pandemic delphinidin dicumarol docking Docking studies drug evaluate evaluated explain glycoprotein Glycyrrhetinic acid glycyrrhizin highest affinity host cell host cells hydrogen Hydrogen bond hydrophobic hydrophobic interaction hydrophobic interactions Hydroxychloroquine identify in viral inhibitor Interaction involved lowest M pro molecular molecular docking molecular target nelfinavir new SARS-CoV-2 plants protease Protein Proteins public health Recognition Replication responsible S protein SARS-CoV-2 SARS-CoV-2 viral SARS-CoV2 spike spike glycoprotein taraxasterol target umifenovir Viral protein Viral proteins viral replication viral spike virus was performed were used [DOI] 10.1016/j.scitotenv.2021.146400 PMC 바로가기 [Article Type] Article
Considerations for the discovery and development of 3-chymotrypsin-like cysteine protease inhibitors targeting SARS-CoV-2 infectionSARS-CoV-2 감염을 표적으로 하는 3-키모트립신 유사 시스테인 프로테아제 억제제의 발견 및 개발에 대한 고려 사항Review Published on 2021-08-012022-09-11 Journal: Current opinion in virology [Category] SARS, 신약개발, 치료제, [키워드] 3CLpro acting acute respiratory syndrome acute respiratory syndrome coronavirus addition Antiviral Chymotrypsin-like protease Clinical efficacy Control coronavirus COVID-19 pandemic cysteine protease Hospitalized host protease host proteases in vitro inhalation inhibitor injection intrinsic issue oral bioavailability PF-07304814 PF-07321332 populations Predictive Predictive value protease SARS-CoV-2 SARS-COV-2 infection severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 virus entry virus replication [DOI] 10.1016/j.coviro.2021.04.006 PMC 바로가기 [Article Type] Review
Discovery of naturally occurring inhibitors against SARS-CoV-2 3CL pro from Ginkgo biloba leaves via large-scale screening대규모 스크리닝을 통해 Ginkgo Biloba 잎에서 SARS-COV-2 3CL Pro에 대한 자연 발생 억제제 발견Article Published on 2021-07-012022-08-31 Journal: Fitoterapia [Category] SARS, 치료제, [키워드] 3CL pro activities Bioflavones broad spectrum Chymotrypsin-like protease Compound Coronaviruses demonstrated docking Ginkgo Ginkgo biloba Ginkgo biloba leaves Ginkgolic acids inhibit SARS-CoV-2 inhibition inhibition activity Inhibition assays inhibitor inhibitors inhibitory Inhibitory mechanism kinetic less mechanism medication offer protease proteinase SARS-CoV-2 SARS-CoV-2 3CL(pro). tested Viral viral replication [DOI] 10.1016/j.fitote.2021.104909 PMC 바로가기 [Article Type] Article
Screening potential FDA-approved inhibitors of the SARS-CoV-2 major protease 3CL pro through high-throughput virtual screening and molecular dynamics simulation고성능 가상 스크리닝 및 분자 역학 시뮬레이션을 통한 SARS-CoV-2 주요 프로테아제 3CL pro의 잠재적 FDA 승인 억제제 스크리닝Research Paper Published on 2021-03-152022-09-01 Journal: Aging (Albany NY) [Category] SARS, 신약개발, 진단, 치료제, [키워드] 3CL pro Analysis binding binding affinity catalytic dyad catalytic site caused chymotrypsin Chymotrypsin-like protease Complete conformational coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 docking score drug enzyme FDA-approved drugs free energy global pandemic H-bond His41 hydrogen Hydrogen bond inactivated Indinavir inhibit SARS-CoV-2 inhibitor Interaction molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations New coronavirus new coronavirus SARS-CoV-2 performed protease Protein Research residue SARS-CoV-2 Screening significantly target the SARS-CoV-2 turn Virtual screening virus replication was used [DOI] 10.18632/aging.202703 PMC 바로가기 [Article Type] Research Paper
A network pharmacology based approach for predicting active ingredients and potential mechanism of Lianhuaqingwen capsule in treating COVID-19COVID-19 치료에서 Lianhuaqingwen 캡슐의 활성 성분 및 잠재적 기전을 예측하기 위한 네트워크 약리학 기반 접근 방식Observational Study Published on 2021-02-242022-08-31 Journal: International Journal of Medical Sciences [Category] 임상, 치료제, [키워드] (quercetin 3CL pro Analysis Anti-inflammatory approach binding affinity biological processes caused cell differentiation Chinese chymotrypsin Chymotrypsin-like protease component conducted coronavirus disease Coronavirus disease 2019 COVID-19 docking enrichment analysis GO enrichment analysis Health Host IL-17 immune indicate indicated Infection Inflammatory response ingredient kaempferol KEGG KEGG pathway LianhuaQingwen Lianhuaqingwen capsule Luteolin mechanism modulate network analysis network pharmacology outbreak oxidative stress pathway Pathways pharmacokinetic potential mechanism predicted protease quercetin raised respiratory Respiratory disease respiratory diseases SARS-CoV-2 severe respiratory disease severely ill patient severely ill patients signaling pathway stress reaction target targets TCM Th17 the SARS-CoV-2 therapeutic therapeutic efficacy TNF signaling Traditional Chinese medicine treating COVID-19 with COVID-19 wogonin [DOI] 10.7150/ijms.53685 PMC 바로가기 [Article Type] Observational Study
Key genetic elements, single and in clusters, underlying geographically dependent SARS-CoV-2 genetic adaptation and their impact on binding affinity for drugs and immune control지리적으로 의존적인 SARS-CoV-2 유전자 적응의 기초가 되는 단일 및 클러스터의 주요 유전 요소 및 약물 및 면역 조절에 대한 결합 친화도에 미치는 영향Article Published on 2021-01-192022-09-11 Journal: Journal of Antimicrobial Chemotherapy [Category] 변종, 치료제, [키워드] (RdRp acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus-2 America amino acids analogues analysed antigenicity Asia B cell best binding affinity chymotrypsin Chymotrypsin-like protease circulation class close monitoring Cluster Clustering Clusters Compound Coronavirus-2 country drug drug susceptibility drugs Effectiveness element elements epitope Epitopes Europe evaluate FDA-approved drug FDA-approved drugs Genetic Hierarchical hierarchical clustering highlighting immune inhibitor modulate modulating Mutation Neutralizing antibodies neutralizing antibody occurred Oceania Penciclovir predicted protease purine purine analogue RdRP RdRp inhibitor Recognition reduced Remdesivir RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 proteins SARS-CoV-2 sequence SARS-CoV-2 sequences severe acute respiratory syndrome Coronavirus specific mutation specific mutations stability tenofovir the binding affinity Treatment Vaccine Viral Viral proteins Virtual screening was used were assessed [DOI] 10.1093/jac/dkaa444 PMC 바로가기 [Article Type] Article