1,2,4 triazolo[1,5-a] pyrimidin-7-ones as novel SARS-CoV-2 Main protease inhibitors: In silico screening and molecular dynamics simulation of potential COVID-19 drug candidates새로운 SARS-CoV-2 주요 프로테아제 억제제로서의 1,2,4 트리아졸로[1,5-a] 피리미딘-7-온: 잠재적인 COVID-19 약물 후보의 인실리코 스크리닝 및 분자 역학 시뮬레이션Article Published on 2020-12-012022-09-12 Journal: Biophysical chemistry [Category] MERS, SARS, 진단, [키워드] 1,2,4 triazolo[1,5-a] pyrimidin-7-one amino acid residue Antiviral binding affinity binding energy complexes Compound compounds COVID-19 Cys145 deviation drug candidate evidenced fluctuation Glu166 high affinity His41 inhibitor less Lopinavir M pro molecular docking molecular dynamics Molecular dynamics simulation Molecular mechanics nelfinavir novel Novel antiviral compound positive controls protease Protease inhibitor radius of gyration SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Main protease inhibitor. screened Toxicity ZINC database [DOI] 10.1016/j.bpc.2020.106478 PMC 바로가기 [Article Type] Article
Repurposing FDA-approved phytomedicines, natural products, antivirals and cell protectives against SARS-CoV-2 (COVID-19) RNA-dependent RNA polymeraseComputational Biology Published on 2020-11-302022-10-28 Journal: PeerJ [Category] COVID-19, [키워드] Analysis antioxidants Antiviral approved binding binding energy biological molecules can be used Cell comprehensive analysis conducted coronavirus disease COVID-19 Critical derivatives docking docking score drug Drug discovery drugs enzyme FDA-approved drug FDA-approved drugs glycyrrhizin immune Infection molecular polymerase Precision primer profile Protective quercetin Replication repurposing RNA-dependent RNA polymerase Safe SARS CoV-2 SARS-CoV-2 the SARS-CoV-2 tonics Treatment Vaccine design Virtual screening [DOI] 10.7717/peerj.10480 PMC 바로가기 [Article Type] Computational Biology
An Immunoinformatics Study to Predict Epitopes in the Envelope Protein of SARS-CoV-2Research Article Published on 2020-11-252022-10-31 Journal: The Canadian Journal of Infectious Diseases & Medical Microbiology = Journal Canadien des Maladies Infectieuses et de la Microbiologie Médicale [Category] COVID-19, [키워드] affected Analysis analyzed B-cell epitope binding energy Bioinformatics analysis carried caused Cell-mediated immune responses complementary computational method coronavirus Coverage COVID-19 CTL CTL epitope disease docked elicit envelope envelope protein epitope evaluated HLA allele HTL humoral IEDB Immune Epitope Database immune system in vitro in vivo NCBI database overlapped peptide peptide-based vaccine predict predicted retrieved SARS-CoV-2 sequence suggested Support T-cell epitopes Vaccine vaccine for COVID-19 virus was determined was performed [DOI] 10.1155/2020/7079356 PMC 바로가기 [Article Type] Research Article
Screening marine algae metabolites as high-affinity inhibitors of SARS-CoV-2 main protease (3CLpro): an in silico analysis to identify novel drug candidates to combat COVID-19 pandemicArticle Published on 2020-11-212022-10-27 Journal: Applied Biological Chemistry [Category] COVID-19, [키워드] 3CLpro Absorption Analysis binding energy Callophysin A catalytic clinical trials clinically complex Compound compounds Computational approaches COVID-19 COVID-19 pandemic Cys145 database dissemination docking docking affinity drug candidate excretion free energy His41 hydrogen bonds hydrophobic interactions identify in silico analysis in vitro in vivo indicated inhibitor inhibitors of SARS-CoV-2 Marine-derived compounds metabolite Molecular docking and simulation molecular dynamics pandemic protease residue Salt Bridge SARS-CoV-2 screened Screening Seaweeds stability Stage suggested Virtual screening was performed Wuhan [DOI] 10.1186/s13765-020-00564-4 PMC 바로가기 [Article Type] Article
Searching for target-specific and multi-targeting organics for Covid-19 in the Drugbank database with a double scoring approachArticle Published on 2020-11-052022-10-04 Journal: Scientific Reports [Category] 신약개발, 임상, 진단, 치료제, [키워드] 3CLpro active against addition adopted approach AutoDock baloxavir marboxil bind binding binding affinity binding energy binding free energy clinical trial Compound coronavirus crystal structure darunavir database death dihydroergotamine Drug discovery drug trials drugs healthcare help homology host cell identify Infection inhibit lack Lonafarnib Medicinal chemistry molecular Nilotinib outbreak pandemic Papain-like protease phthalocyanine PLPro protease Protein RdRP reached reported Research RNA-dependent RNA polymerase SARS-CoV-2 screened Spike protein Spread Structure Tadalafil target targets Theoretical chemistry these compounds Treatment viral infection virus [DOI] 10.1038/s41598-020-75762-7 PMC 바로가기 [Article Type] Article
Coevolution, Dynamics and Allostery Conspire in Shaping Cooperative Binding and Signal Transmission of the SARS-CoV-2 Spike Protein with Human Angiotensin-Converting Enzyme 2Article Published on 2020-11-042022-10-29 Journal: International Journal of Molecular Sciences [Category] COVID-19, SARS, [키워드] ACE2 ACE2 protein adaptive Alanine alanine scanning allosteric interactions Analysis angiotensin-converting enzyme 2 association binding binding energy binding free energy binding interaction binding mechanism biochemical carrier change coevolution complexes computational studies conformational Consensus Cooperative coronavirus SARS-CoV-2 Critical cumulative determinant Drug discovery Dynamics highlight host receptor hotspot Human Infection transmission inhibiting initial Interaction Interface residues molecular molecular dynamics Molecular simulation network analysis performed preference receptor Receptor binding domain residue responsible SARS-CoV SARS-CoV spike protein SARS-CoV-2 SARS-CoV-2 spike protein Sequence analysis shaping signal signal transmission spike Spike protein target cell the SARS-CoV-2 Transmission virus entry virus transmission [DOI] 10.3390/ijms21218268 PMC 바로가기 [Article Type] Article
In silico molecular docking analysis for repurposing therapeutics against multiple proteins from SARS-CoV-2Research article Published on 2020-11-012022-10-05 Journal: European journal of pharmacology [Category] SARS, 신약개발, [키워드] ACE2 addition angiotensin-converting enzyme 2 anti-inflammatory action antiviral drug approach approved drug bind binding binding energy can be used clinically COVID 19 COVID-19 docking drug Drug repurposing ENhance eriodictyol fatality globe HCQ Helicase Host Infection Interaction isoniazid Lopinavir molecular docking molecular docking analysis molecular interaction mycophenolic acid NSP pandemic Pemirolast Protein receptor Receptor binding domain researcher responsible SARS protein SARS-CoV-2 SARS-CoV-2 protein selected small molecule spike Spread supported target protein tested therapeutic treat Treatment understanding viral propagation virus was done [DOI] 10.1016/j.ejphar.2020.173430 [Article Type] Research article
In silico identification of drug candidates against COVID-19Research article Published on 2020-10-202022-10-05 Journal: Informatics in Medicine Unlocked [Category] 신약개발, [키워드] approved drug binding binding affinity binding energy caused clinical trial COVID-19 COVID-19 pandemic disease docked drug candidate drug candidates drug design Drug repurposing effective experiment Health HIV-1 protease inhibitor inhibitor Inhibitory effects ligand-protein docking main protease medication MPro RdRP Remdesivir RNA RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 main protease SARS-CoV-2 Mpro screened tested therapeutic strategy Treatment Virtual screening [DOI] 10.1016/j.imu.2020.100461 [Article Type] Research article
Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2Article Published on 2020-10-192022-10-04 Journal: Scientific Reports [Category] MERS, SARS, 치료제, [키워드] ACE2 ACE2 protein affected Analysis analyzed angiotensin converting enzyme antiviral activity binding binding energy binding site cause Chinese competent complex Compound Computational chemistry conformational change coronavirus COVID-19 Effect effective emodin FIVE human ACE2 in silico indicate Infection medication modulate molecular molecular docking Molecular docking study natural Novel coronavirus patients plants Protein receptor receptor ACE2 Safe SARS-CoV2 selected small molecule Spike protein three-dimensional structure transmembrane protein treat Trial Virtual drug screening [DOI] 10.1038/s41598-020-74715-4 PMC 바로가기 [Article Type] Article
Activity of phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata against coronavirus (COVID-19): an in silico approachResearch Published on 2020-10-162022-10-31 Journal: Future Journal of Pharmaceutical Sciences [Category] COVID-19, [키워드] Curcuma longa (turmeric) activity affected Andrographis paniculata binding binding energy binding mode calculated China Compound coronavirus Coronavirus (COVID-19) coronavirus disease COVID-19 Curcuma docking result Docking studies drug exhibited Glide Hydroxychloroquine in silico in silico Approach Interaction life-threatening Ligand ligands MM-GBSA Molecular docking study PDB ID performed protease Remdesivir residue Result SARS CoV-2 significantly significantly more Spread treatments for COVID-19 Vaccine viral disease was performed [DOI] 10.1186/s43094-020-00126-x PMC 바로가기 [Article Type] Research