Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation AnalysisArticle Published on 2021-04-132022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] Analysis carbon complementary Compound Consensus correlation COVID-19 development docking Dynamics food Genetic identification identify inhibitory inhibitory activity machine learning molecular molecular docking motif MPro nitrogen novel molecule protease provided QSAR QSAR-based virtual screening Quantitative R 2 Regression relationship SARS-CoV SARS-CoV-2 Screening similarity Simulation Simulation study stability statistical variant Virtual screening [DOI] 10.3390/ph14040357 PMC 바로가기 [Article Type] Article
Silibinin as potential tool against SARS‐Cov ‐2: In silico spike receptor‐binding domain and main protease molecular docking analysis, and in vitro endothelial protective effectsShort Communication Published on 2021-04-062022-10-29 Journal: Phytotherapy research : PTR [Category] COVID-19, MERS, SARS, [키워드] Analysis Anticoagulant antiinflammatory binding affinity Coagulation Coagulopathy complex interaction COVID‐19 Critical Cytokine storm demonstrated docking domain drug dysfunction Effect endothelial Endothelial cell Endothelial dysfunction Endothelium form Gene Expression IL‐6 in silico in vitro Inflammation inhibiting interact involved lack lifecycle management molecular docking analysis MPro pathologic peptide Perspective proinflammatory gene protease protective effect rapid response reduced Replication Research residue SARS‐CoV‐2 SARS‐CoV‐2 infection SARS‐CoV‐2 silibinin Silybum Spike protein spike protein RBD Spread stable complex target protein target proteins thrombosis umbilical vasoconstriction viral entry [DOI] 10.1002/ptr.7107 PMC 바로가기 [Article Type] Short Communication
Protease targeted COVID-19 drug discovery: What we have learned from the past SARS-CoV inhibitors?Review article Published on 2021-04-012022-10-05 Journal: European journal of medicinal chemistry [Category] SARS, 신약개발, 치료제, [키워드] Anti-viral COVID-19 disease drug design Drug discovery effective fragment-based drug design greater Guidance inhibitor inhibitors molecular MPro offer Papain-like protease PLPro protease Protease inhibitor SARS-CoV SARS-CoV-2 SARS-CoV-2 protease Scientific community similarity Structure-activity relationship (SAR) viruses [DOI] 10.1016/j.ejmech.2021.113294 [Article Type] Review article
Two pronged approach for prevention and therapy of COVID-19 (Sars-CoV-2) by a multi-targeted herbal drug, a component of ayurvedic decoctionResearch article Published on 2021-04-012022-10-05 Journal: European Journal of Integrative Medicine [Category] 신약개발, 치료제, [키워드] 3CL ACE-2 angiotensin-converting enzyme 2 antioxidant antiviral drug target approach Ayurveda binding carried cause component COVID-19 database Decoction demonstrated global pandemic herbal medicine identify Influenza ingredient inhibit inhibiting MPro new virus prevention of COVID-19 protease Replication Result SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 spike protein searched silico study Spike protein Structure target the disease therapy Transcription viral replication virus Zoonotic coronavirus [DOI] 10.1016/j.eujim.2020.101268 [Article Type] Research article
Potential inhibitors for the novel coronavirus (SARS-CoV-2)신종 코로나바이러스(SARS-CoV-2)의 잠재적 억제제Article Published on 2021-03-222022-09-12 Journal: Briefings in Bioinformatics [Category] SARS, 신약개발, 치료제, [키워드] 3CL 3CL hydrolase 3CL Mpro active site acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Analysis approved drug approved drugs Beclabuvir binding binding affinities binding affinity binding energy binding free energy binding mechanism binding site calculate candidate Chloroquine clinically contribute coronavirus coronavirus disease COVID-19 docking drug design effective effective drugs Efficiency Favipiravir free energy Hydroxychloroquine Indinavir Infection inhibit inhibitor inhibitory lack ligand-protein docking mechanism MET molecular MPro Novel coronavirus novel coronavirus disease offer Potential provide Remdesivir reported Research residue Ritonavir SARS-CoV-2 sense Seven severe acute respiratory syndrome Coronavirus treat Treatment urgency Vaccine α-ketoamide inhibitor. [DOI] 10.1093/bib/bbaa209 PMC 바로가기 [Article Type] Article
Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2SARS-CoV-2에서 주요 프로테아제의 잠재적 억제제를 식별하기 위한 식물 유래 화합물의 가상 스크리닝 및 분자 역학 시뮬레이션 연구Article Published on 2021-03-222022-09-12 Journal: Briefings in Bioinformatics [Category] SARS, 진단, [키워드] ADMET Analysis approach Asian binding binding energy binding pockets catalytic caused complex Compound Computational drug contribute COVID-19 Cys145 dataset docked drug effective fluctuations help His41 Hydrogen bond identify inhibitor Interaction Ligand literature review MM-GBSA molecular dynamics Molecular dynamics simulation MPro New coronavirus pandemic plant protease radius of gyration required rigidity SARS-CoV-2 screened solvent stability target protein Trajectories transmission rate Vaccine Virtual screening [DOI] 10.1093/bib/bbaa428 PMC 바로가기 [Article Type] Article
Comprehensive Virtual Screening of the Antiviral Potentialities of Marine Polycyclic Guanidine Alkaloids against SARS-CoV-2 (COVID-19)Article Published on 2021-03-192022-10-28 Journal: Biomolecules [Category] COVID-19, SARS, [키워드] Monanchora n. sp. Absorption active sites activity adverse effect alkaloid Antiviral antiviral activity binding binding affinities binding affinity binding energy binding interaction Blood brain barrier calculated carcinogenic carcinogenicity carried caused Compound compounds Comprehensive correlation COVID-19 COVID-19 pandemic crambescidins crambescins CYP2D6 cytotoxicity docking dose examined excretion exhibited expected FDA FIVE glycoprotein guanidine Guanidine alkaloids in silico indicated intestinal investigated less lowest M pro membrane MPro non-structural protein nucleocapsid PDB pentacyclic plasma protein potentiality protease Protein public health emergency reported SAR SARS-CoV-2 SARS-COV-2 infection screened Screening specific treatment spike glycoprotein targets tested Toxicity Virtual screening [DOI] 10.3390/biom11030460 PMC 바로가기 [Article Type] Article
Computational molecular docking and virtual screening revealed promising SARS-CoV-2 drugsResearch Article Published on 2021-03-182022-10-28 Journal: Precision Clinical Medicine [Category] COVID-19, [키워드] acute respiratory syndrome Analysis applied approach AutoDock binding binding energy Chloroquine Clinical studies complexes Computational study confirmed case coronavirus COVID-19 death drug effective drug FDA-approved drug Glide Hydroxychloroquine identify indicated inhibitor inhibitory effect Ligand molecular docking molecular dynamics MPro non-structural protein non-structural proteins novel coronavirus disease pandemic Papain-like protease performed PLPro protease RdRP Replication RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 drug SARS-CoV-2 protein stability suggested Vaccine Virtual screening virus [DOI] 10.1093/pcmedi/pbab001 PMC 바로가기 [Article Type] Research Article
Is PF-00835231 a Pan-SARS-CoV-2 Mpro Inhibitor? A Comparative StudyArticle Published on 2021-03-172022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] absence Antiviral clinical trials Comparative COVID-19 outbreak drug effective effective antiviral treatment Efficacy elevated FIVE high affinity in silico Approach inhibit inhibitor inhibitors investigated main protease MPro mutant mutants Occurrence PF-00835231 Point mutation Protein reported SARS-CoV-2 SARS-CoV-2 main protease Spread therapeutic target were used wild type [DOI] 10.3390/molecules26061678 PMC 바로가기 [Article Type] Article
Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variantsSARS-CoV-2 치료 표적 및 비동의어 변이체에 초점을 맞춘 DockThor-VS 웹 서버를 통한 약물 설계 및 용도 변경Article Published on 2021-03-102022-08-31 Journal: Scientific Reports [Category] SARS, 변종, 신약개발, 치료제, [키워드] (RdRp) 3CLpro 3D structure caused Computational platforms and environments COVID-19 curated disease docking domain drug Drug repurposing effective experiment facilitate FDA-approved drug FDA-approved drugs genetic information Health Organization High-throughput screening identify market methodology MPro Mutation N protein Non-synonymous Nsp12 Nsp15 Nsp3 nsp5 pandemic disease Papain performed platform PLPro potential therapeutic target potential therapeutic targets present provide RdRP SARS-CoV-2 SARS-CoV-2 infections SARS-CoV-2 virus selected spike Structure Structure-based drug design the SARS-CoV-2 virus therapeutic target therapeutic targets Treatment variant variations Virtual drug screening Virtual screening web server WHO wild type World Health Organization [DOI] 10.1038/s41598-021-84700-0 PMC 바로가기 [Article Type] Article