Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddingsArticle Published on 2023-12-012022-11-15 Journal: Journal of Enzyme Inhibition and Medicinal Chemist [Category] 치료제, [키워드] antiviral properties binding affinity cells Cheminformatics Compound compounds conducted coronavirus dataset dose-dependent inhibition drug design Drug discovery evaluate half-maximal inhibitory concentration in silico inhibitor inhibitory effect ligand-based drug design M pro Machine learning. machine-learning molecular protease Protease inhibitor screened selected thought Toxicity Virtual screening virus infectivity [DOI] 10.1080/14756366.2022.2132486 PMC 바로가기
Lucidenic acid A inhibits the binding of hACE2 receptor with spike protein to prevent SARS-CoV-2 invasionArticle Published on 2022-11-012022-11-15 Journal: Food and chemical toxicology : an international jo [Category] SARS, 변종, 치료제, [키워드] analyzed anti-SARS-CoV-2 antiviral effects binding caused complexes component components demonstrated exhibit FRET test Ganoderma lucidum triterpenoids hACE2 hACE2 receptor high affinity hydrogen bonds IC50 in vitro Infection inhibit inhibited inhibition assay Invasion Lucidenic acid A (PubChem CID: 14109375) molecular docking molecular dynamics Mutation natural natural products omicron Omicron variant omicron variant. pathway Potential Prevent PubChem receptor receptor proteins SARS-CoV-2 Spike protein stability target variant Virtual screening virus was selected were used [DOI] 10.1016/j.fct.2022.113438 PMC 바로가기
Virtual screening of quinoline derived library for SARS-COV-2 targeting viral entry and replicationArticle Published on 2022-11-012022-11-15 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] added antibiotic antimalarial Antiviral approved binding domain Bruton tyrosine kinase inhibitors China claimed contagious Control country COVID-19 pandemic Dependent disease domain drug drug design FDA in viral in-depth analysis increase Infection inhibiting inhibitor Interaction interfere M pro MD simulation number of infected outbreak Papain Population protease provide Psychological distress quinoline based FDA approved Drugs. RBD Remdesivir Replication required resource RNA RNA dependent RNA polymerase RNA polymerase RNA virus SARS-CoV-2 selected Spike protein spread to target Vaccines viral entry viral replication Virtual screening [DOI] 10.1080/07391102.2021.1913228 PMC 바로가기
Multi-target mechanisms against coronaviruses of constituents from Chinese Dagang Tea revealed by experimental and docking studies실험 및 도킹 연구를 통해 밝혀진 중국 Dagang Tea 성분의 코로나바이러스에 대한 다중 표적 메커니즘Article Published on 2022-10-282022-09-11 Journal: Journal of ethnopharmacology [Category] COVID19(2023년), SARS, 치료제, [키워드] analysis Analysis antibody antiviral activity Antiviral effect betulinic acid Chemical profile China Chinese Cold colds Compound coronavirus coronavirus Coronaviruses CPE Cytopathic effect demonstrated docking docking analysis docking study Efficacy enzyme Enzyme inhibition eriodictyol Eurya evaluated exhibited experiment Fever fevers flavonoids Guangdong HCoV-OC43 herbal tea immunofluorescence in vitro infected cells Influenza inhibitory effect Inhibitory effects material mechanism Microscopic monomer naringenin OC43 optical performed PLPro Potential treatment potential treatments Prevent quercetin reduction SARS-CoV-2 tea Traditional Chinese medicine transmission electron microscopy treat Treatment viral infections Virtual screening virus particle virus particles [DOI] 10.1016/j.jep.2022.115528 PMC 바로가기 [Article Type] Article
[Virtual screening of active ingredients of traditional Chinese medicine in treating COVID-19 based on molecular docking and molecular dynamic simulation]Article Published on 2022-10-252023-07-10 Journal: Sheng wu yi xue gong cheng xue za zhi = Journal of biomedical engineering = [Category] COVID19(2023년), [키워드] COVID-19 molecular docking molecular dynamics simulations traditional Chinese medicines Virtual screening Xambioona. [DOI] 10.7507/1001-5515.202205021 PMC 바로가기
The Discovery of Small Allosteric and Active Site Inhibitors of the SARS-CoV-2 Main Protease via Structure-Based Virtual Screening and Biological EvaluationArticle Published on 2022-10-092022-11-15 Journal: Molecules [Category] COVID19(2023년), SARS, 유전자 메커니즘, 치료제, [키워드] Allosteric inhibitor aryl nitrile assessments binding Biological candidate carried Characteristics Compound COVID-19 COVID-19 treatments docking enzyme inhibitor Ligand M pro mechanism medium MPro protease SARS-CoV-2 Screening selected Site structure-based virtual screening. suggested target the SARS-CoV-2 Treatment Virtual screening [DOI] 10.3390/molecules27196710 PMC 바로가기
Systematic virtual screening in search of SARS CoV-2 inhibitors against spike glycoprotein: pharmacophore screening, molecular docking, ADMET analysis and MD simulationsArticle Published on 2022-10-012022-11-15 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] absence acting acute respiratory syndrome Amino acid Analysis Anti-viral binding site catalytic coronavirus disease Coronavirus-2 COVID-19 distribution docking score effective Entry inhibitor glycoprotein host cell in silico inhibitor Interaction less Ligand MD simulation MD simulations medications metabolism molecular molecular docking nucleic acid offered performed Precision research finding residue SARS CoV-2 spike spike glycoprotein spike glycoprotein. stability starting point target Toxicity viral entry Virtual screening [DOI] 10.1007/s11030-022-10394-9 PMC 바로가기
Artificial Neural Network-Based Study Predicts GS-441524 as a Potential Inhibitor of SARS-CoV-2 Activator Protein Furin: a Polypharmacology ApproachArticle Published on 2022-10-012022-11-15 Journal: Applied biochemistry and biotechnology [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] activator ANN Antiviral antiviral drug antivirals artificial Bacterial Bacterial infection Cancer caused Compound COVID-19 diabetes DNA drug Drug repurposing ENhance FCGR1A FDA furin furin cleavage site Grazoprevir GS-441524 help human protein inhibit inhibiting inhibitor inhibitors LB-VS LDLR mammalian MK-5172 network pharmacology Neural Neurological disorders pandemic Patient PCK1 PNP polybasic Polypharmacology Potential researcher SARS-CoV-2 SB-VS searched SOM. substrate target the spike protein TLR7 turn Virtual screening virus virus [DOI] 10.1007/s12010-022-03928-2 PMC 바로가기
Virtual screening and molecular dynamics simulation for identification of natural antiviral agents targeting SARS-CoV-2 NSP10Short communication Published on 2022-10-012022-10-05 Journal: Biochemical and Biophysical Research Communication [Category] COVID19(2023년), SARS, 치료제, [키워드] Analysis Antiviral agents binding binding energy calculated Candidates Complexes Compound COVID-19 docking enzymatic activity global pandemic inhibitor Interaction molecular dynamics Molecular dynamics simulation natural antiviral New nsp10 Protein RNA replication SARS-CoV-2 SARS-CoV-2 replication SARS-CoV-2 viral selected stimulate suggested Vaccine Vaccine development Variation Virtual screening was performed ZINC database [DOI] 10.1016/j.bbrc.2022.08.029 [Article Type] Short communication
Cotton flower metabolites inhibit SARS-CoV-2 main proteaseArticle Published on 2022-10-012022-11-15 Journal: FEBS Open Bio [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] acute respiratory syndrome anti-SARS-CoV-2 Antiviral assays biochemical biochemical assay contagious coronavirus cotton cotton flower database disease drugs effective examined exhibited half-maximal inhibitory concentration IC50s identify in vitro inhibit SARS-CoV-2 inhibited inhibitor inhibitory effect M pro main protease metabolite protease Protein safety profile SARS-CoV-2 significantly Spread tissue Treatment Vaccine variants Virtual screening virtual screening. [DOI] 10.1002/2211-5463.13477 PMC 바로가기