Investigating the novel acetonitrile derivatives as potential SARS-CoV-2 main protease inhibitor using molecular modeling approachArticle Published on 2023-06-012023-07-08 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), [키워드] acetonitrile derivatives ADMET docking molecular dynamics simulation. SARS-CoV-2 [DOI] 10.1080/07391102.2022.2059568 PMC 바로가기
In silico discovery of novel inhibitors from Northern African natural products database against main protease (Mpro) of SARS-CoV-2Article Published on 2023-04-012023-07-08 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), [키워드] ADMETox COVID-19 docking main protease (Mpro) molecular dynamics. SARS-CoV-2 [DOI] 10.1080/07391102.2022.2040594 PMC 바로가기
Exploration of Potent Antiviral Phytomedicines from Lauraceae Family Plants against SARS-CoV-2 Main ProteaseArticle Published on 2022-12-142023-07-11 Journal: Viruses [Category] COVID19(2023년), [키워드] cassameridine cassythicine docking laetanine litseferine main protease. MD simulations SARS-CoV-2 [DOI] 10.3390/v14122783 PMC 바로가기
Folic acid: a potential inhibitor against SARS-CoV-2 nucleocapsid protein엽산: SARS-CoV-2 뉴클레오캡시드 단백질에 대한 잠재적 억제제Article Published on 2022-12-012022-09-11 Journal: Pharmaceutical Biology [Category] COVID19(2023년), SARS, 유전자 메커니즘, 치료법, [키워드] analysed Analysis antagonist antiviral effects antivirus association cellular Chinese Chinese medicine Compound Concentration coronavirus disease Coronavirus disease 2019 COVID-19 Data analysis docking drug target experiment Folic acid Genes global pandemic Host hub genes identify inhibit inhibition inhibitor involved material mCherry mCherry expression mechanism molecular molecular docking network pharmacology Network pharmacology. Nucleocapsid phosphoprotein Phosphoprotein Protein Regulatory RNA interference RNAi SARS-CoV-2 SARS-CoV-2 N SARS-CoV-2 nucleocapsid screened shown target targets therapeutic target Traditional Traditional Chinese medicine virus [DOI] 10.1080/13880209.2022.2063341 PMC 바로가기 [Article Type] Article
Reaction of 7α-bromo-6-nitrocholest-5-enes with hydrazine: Formation of steroidal pyrazolines and molecular docking against SARS-CoV-2 omicron proteaseArticle Published on 2022-12-012023-07-10 Journal: Steroids [Category] COVID19(2023년), [키워드] docking Hydrazine Nitro steroid SARS-CoV-2 Steroidal pyrazolines. [DOI] 10.1016/j.steroids.2022.109120 PMC 바로가기
Synthesis of new Spiropyrazole derivatives under microwaves irradiation and docking study for inhibition the microbes and COVID-19Research article Published on 2022-12-012022-10-05 Journal: Journal of Molecular Structure [Category] 치료제, [키워드] 6LU7 addition analysis antimicrobial Antiviral binding Candida albican Complete Complexes COVID-19 derivative derivatives docking docking score docking study domain Effectiveness Hydrazonoyl halides indicated inhibit Interaction Laboratory microbe microwave Microwaves physicochemical property protease Seven Spiropyrazoles synthesis tested these compound with COVID-19 [DOI] 10.1016/j.molstruc.2022.133581 [Article Type] Research article
Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approachArticle Published on 2022-12-012022-11-15 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro antagonist Antiviral antiviral intervention approach AutoDock binding affinities binding affinity candidate Compound compounds COVID-19 COVID-19 therapeutics Cys145 deviation docking Drug discovery drug-likeness Efficacy evaluated GLN189 Glu166 immunostimulatory inhibit interaction site MD simulation molecular molecular docking Molecular docking and dynamics simulation over Phlorotannin polyphenol Probing RdRP reported SARS-CoV-2 SARS-CoV-2 replication SARS-CoV-2. selected target protein target proteins targets therapeutic Thr190 were assessed [DOI] 10.1007/s11030-022-10383-y PMC 바로가기
Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19Article Published on 2022-11-072022-11-15 Journal: Journal of molecular modeling [Category] SARS, 신약개발, 치료제, [키워드] ACE-2 adopted Antiviral antiviral activity applied approach binding pocket binding site caffeine Cell Characteristics chemical property Compound COVID-19 COVID-19 pandemic docking domain dosage drug design effective evaluate function impair Interaction Invasion lack mechanism modeling molecular molecular dynamic simulations Neutral nicotinamide potential mechanism Protein pyridoxamine Safe SARS-CoV-2 selected Side effects Structural analysis Structure the SARS-CoV-2 the Spike thiamin Toxicity Vitamin Vitamin B. [DOI] 10.1007/s00894-022-05356-9 PMC 바로가기
Elucidation of the inhibitory activity of ivermectin with host nuclear importin α and several SARS-CoV-2 targetsArticle Published on 2022-11-012022-11-15 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] 3CL pro 3CLpro acting antiviral activity approach approach binding binding free energy complex COVID-19 dimeric docked complexes docking explained FDA-approved drug FIVE heterodimeric Host in vitro activity inhibit inhibitor inhibitory activity Ivermectin MD simulation molecular molecular docking Molecular dynamics simulation molecular dynamics simulation. molecular mechanism nuclear previous study protease Proteins reached Replication responsible SARS-CoV-2 SARS-CoV-2 replication shown Structural analysis structural property target translocation variety virus with COVID-19 [DOI] 10.1080/07391102.2021.1911857 PMC 바로가기
Molecular interactions and inhibition of the SARS-CoV-2 main protease by a thiadiazolidinone derivativeArticle Published on 2022-11-012022-11-15 Journal: Proteins [Category] COVID19(2023년), SARS, 치료제, [키워드] comparable conformational docking enzyme inhibitor Interaction involved Local main protease molecular molecular dynamics Molecular dynamics simulation molecular interaction Pro probe protease protocol SARS-CoV-2 the SARS-CoV-2 thiadiazolidinone. viral life cycle [DOI] 10.1002/prot.26385 PMC 바로가기