Discovery of SARS-CoV-2 Nsp14 and Nsp16 Methyltransferase Inhibitors by High-Throughput Virtual ScreeningArticle Published on 2021-11-302022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] acute respiratory syndrome analogue Antiviral agents antiviral drugs Cell Compound coronavirus cytotoxic effects docking energy transfer Enzymes evade evaluated fluorescent glycine High-throughput virtual screening homogeneous HTRF Human immune system inhibition activity inhibitor inhibitors majority methyltransferase mRNA MTase inhibitors nsp14 nsp16 performed S-adenosylmethionine SAM SARS-CoV-2 Screening Seven starting point target tested the SARS-CoV-2 Virtual screening [DOI] 10.3390/ph14121243 PMC 바로가기 [Article Type] Article
Drug repurposing for COVID-19 using graph neural network and harmonizing multiple evidence그래프 신경망을 사용하여 COVID-19에 대한 약물 용도 및 여러 증거 조화Article Published on 2021-11-302022-08-31 Journal: Scientific Reports [Category] 신약개발, 임상, 치료법, 치료제, [키워드] 2019 novel coronavirus 2019 novel coronavirus disease acetaminophen albuterol approach Aspirin atorvastatin Azithromycin candidate drug candidate drugs clinical trial collected conducted coronavirus disease COVID-19 COVID-19 knowledge COVID-19 patient COVID-19 treatment demonstrated disease drug drug combination drug combinations Drug development Drug repurposing drugs Efficacy Evidence facilitate FDA approval Genetic highlight host genes in vitro integration Interaction interactions Knowledge graph Novel coronavirus novel coronavirus disease outbreak pandemic Pathways Phenotypes profiles Research Treatment Virtual screening virus was used [DOI] 10.1038/s41598-021-02353-5 PMC 바로가기 [Article Type] Article
Selection of SARS-CoV-2 main protease inhibitor using structure-based virtual screeningResearch Article Published on 2021-11-242022-10-31 Journal: Future Medicinal Chemistry [Category] COVID-19, SARS, [키워드] analyses candidate Compound compounds coronavirus distribution docking score domain identify inhibitor inhibitors metabolism Molecular dynamics simulation nonstructural protein nonstructural proteins nsp5 protease Protease inhibitor radius of gyration robust SARS Coronavirus SARS-CoV-2 SARS-CoV-2 main protease selected Selection target Toxicity Virtual screening ZINC database [DOI] 10.4155/fmc-2020-0380 PMC 바로가기 [Article Type] Research Article
Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main Protease Inhibitor: Insights from a Computational and In Vitro Study잠재적인 SARS-CoV-2 주요 프로테아제 억제제로 닐로티닙을 식별하기 위한 약물 용도 변경: 전산 및 시험관 연구에서 얻은 통찰력Article Published on 2021-11-222022-09-11 Journal: Journal of Chemical Information and Modeling [Category] SARS, 신약개발, 치료제, [키워드] 6LU7 active site Analysis antiviral activity antiviral therapeutics Bank bemcentinib binding affinity binding energy Cell culture computer-aided drug design COVID-19 database drug Drug Bank drug candidate drug design Drug repurposing drugs experiment Glu166 high accuracy His41 independent indication inhibitor insight Interaction M pro MD simulation MD simulations medication molecular molecular docking molecular dynamics Molecular dynamics simulation Nilotinib pandemic Partial Potential predicted repurposing researcher SARS-CoV-2 sequence significantly strength subset suggested the binding affinity the SARS-CoV-2 Viral pneumonia Virtual screening was performed were measured [DOI] 10.1021/acs.jcim.1c00524 PMC 바로가기 [Article Type] Article
In Silico End-to-End Protein-Ligand Interaction Characterization Pipeline: The Case of SARS-CoV-2In Silico 종단 간 단백질-리간드 상호 작용 특성 분석 파이프라인: SARS-CoV-2 사례Article Published on 2021-11-192022-09-11 Journal: ACS synthetic biology [Category] SARS, 치료제, [키워드] atomic level AutoDock AutoDock vina characterization complex conformational COVID-19 Data analysis database disease docking Dynamics effective Gromacs guideline HADDOCK help homology in silico include inhibitor Interaction Interpretation M pro methodology molecular molecular docking molecular dynamics molecular dynamics simulations pandemic disease problem protease protein-ligand protocol provided PyMol robust SARS-CoV-2 SARS-CoV-2 main protease target three-dimensional structure Treatment triggered urgency Viral proteins Virtual screening were used worldwide pandemic [DOI] 10.1021/acssynbio.1c00368 PMC 바로가기 [Article Type] Article
Virtual Screening and Molecular Dynamics Simulation Study of Influenza Polymerase PB2 InhibitorsArticle Published on 2021-11-172023-06-08 Journal: Molecules [Category] 신종인플루엔자, [키워드] Influenza virus inhibitor molecular dynamics simulations polymerase basic protein 2 Virtual screening [DOI] 10.3390/molecules26226944 PMC 바로가기 [Article Type] Article
A transferable deep learning approach to fast screen potential antiviral drugs against SARS-CoV-2SARS-COV-2에 대한 빠른 스크린 잠재적 항 바이러스 약물에 대한 양도 가능한 딥 러닝 접근Article Published on 2021-11-052022-08-31 Journal: Briefings in Bioinformatics [Category] MERS, SARS, 신약개발, 치료제, [키워드] accelerate anti-SARS-CoV-2 antiviral drug applied approach binding build can be used cause Compound coronavirus COVID-19 COVID-19 pandemic database deep learning demonstrated disease Docking studies docking study drug candidate drug candidates Drug discovery Drug repurposing effective enzyme FDA-approved drug FDA-approved drugs fine-tune inhibit list proof protease reported SARS-CoV-2 Seven tested transfer Treatment Virtual screening [DOI] 10.1093/bib/bbab211 PMC 바로가기 [Article Type] Article
Cosolvent and Dynamic Effects in Binding Pocket Search by Docking SimulationsArticle Published on 2021-11-032022-10-29 Journal: Journal of Chemical Information and Modeling [Category] COVID-19, MERS, SARS, [키워드] acute respiratory syndrome addition binding free energy binding site classical Clustering Combination conformational conformational change coronavirus criteria docking docking result drug Drug discovery dynamic Effect Efficacy ENhance expected food IMPROVE inefficient lack Ligand Local molecular performed pocket probe Protein provided RdRP RNA-dependent RNA polymerase SARS-CoV-2 Simulation solvent Structure target protein Trajectories United State Virtual screening [DOI] 10.1021/acs.jcim.1c00924 PMC 바로가기 [Article Type] Article
Multi-targeting approach for nsp3, nsp9, nsp12 and nsp15 proteins of SARS-CoV-2 by Diosmin as illustrated by molecular docking and molecular dynamics simulation methodologies분자 도킹 및 분자 역학 시뮬레이션 방법론으로 설명된 Diosmin의 SARS-CoV-2의 nsp3, nsp9, nsp12 및 nsp15 단백질에 대한 다중 표적화 접근Article Published on 2021-11-012022-09-11 Journal: Methods (San Diego, Calif.) [Category] SARS, 치료제, [키워드] absence Analysis analyzed approach approved drug binding binding affinity binding efficiency binding free energy Chemical Clinical stage Clinical stages complexes Compound compounds coronavirus COVID-19 COVID-19 disease demonstrated Diosmin docking score drug Dynamics economic loss effective enzyme experiment FDA FDA-approved drugs food Food and Drug Administration free energy Glide Health highest binding affinity in-silico inhibitor library MD simulation methodology molecular docking molecular dynamics Molecular dynamics simulation multi-targeting non-structural protein non-structural proteins novel Novel coronavirus Nsp12 Nsp15 Nsp3 Nsp9 Protein Protein target protein targets SARS-CoV-2 Schrodinger selected stability target targeting therapeutic Treatment Virtual screening [DOI] 10.1016/j.ymeth.2021.02.017 PMC 바로가기 [Article Type] Article
Therapeutic approaches for SARS-CoV-2 infectionSARS-CoV-2 감염에 대한 치료적 접근Review Published on 2021-11-012022-09-11 Journal: Methods (San Diego, Calif.) [Category] 신약개발, 치료제, [키워드] alternative medicine Antiviral antiviral strategy approach Clinical outcome complementary computer Containment COVID-19 COVID-19 treatment drug Drug discovery Host immune responses immunomodulators immunopathology inhibitor Innate immunity intrinsic life cycle pandemic pathway Patient plasma plasma therapy Polyherbal Protein Repurposed drugs Research resiliency SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 replication the disease therapeutic therapeutic approaches Therapeutics Therapies therapy Treatment Vaccines viral life cycle Virtual screening [DOI] 10.1016/j.ymeth.2021.04.026 PMC 바로가기 [Article Type] Review