An Enhanced Hybrid Screening Approach to Identify Potent Inhibitors for the SARS-CoV-2 Main Protease From the NCI Compound LibraryChemistry Published on 2022-02-172022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] accelerate Analysis Antiviral applied caused Compound COVID-19 COVID-19 patients Drug discovery enhanced enzyme False positive feasibility hybrid IMPROVE in silico inhibitor inhibitors library main protease molecular docking molecular weight MPro parameter pathogen performed potent predicted protease public health crisis SAR-CoV-2 SARS-CoV-2 SARS-CoV-2 main protease Screening Spread statistical analysis the SARS-CoV-2 treat treating COVID-19 viral infections Virtual screening virus [DOI] 10.3389/fchem.2022.816576 PMC 바로가기 [Article Type] Chemistry
Identification of Hypericin as a Candidate Repurposed Therapeutic Agent for COVID-19 and Its Potential Anti-SARS-CoV-2 ActivityMicrobiology Published on 2022-02-102022-10-31 Journal: Frontiers in Microbiology [Category] COVID-19, [키워드] activity acute respiratory syndrome agent Analysis anti-SARS-CoV-2 Antiviral Area bind candidate composed Compound confirmed case coronavirus country COVID-19 COVID-19 pandemic cultured cells cytotoxicity dose drug Drug repurposing enzyme evaluated Health high affinity Hypericin Hypericum identification in vitro model increase in infected cells inhibited maturation MM/PBSA MPro pathogenic Potential public health RdRP Region regulatory agency Replication rising RNA RNA polymerase SARS-CoV-2 Spread stages Still surface targets Treatment vaccination variant VERO-E6 Viral protein viral replication Virtual screening virus virus replication [DOI] 10.3389/fmicb.2022.828984 PMC 바로가기 [Article Type] Microbiology
Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against CoronavirusesArticle Published on 2022-02-102022-10-29 Journal: Journal of the American Chemical Society [Category] COVID-19, COVID19(2023년), SARS, [키워드] activity Antiviral effect assays binding complexes Compound compounds Coronavirus replication COVID-19 pandemic crystal structure develop docking drug FIVE in vitro infected cells inhibitor Inhibitory effects nanomolar affinity Outbreaks pharmacokinetic protease Protease inhibitor resulting SARS-CoV-2 Screening second selected tested the SARS-CoV-2 Virtual screening was used [DOI] 10.1021/jacs.1c08402 PMC 바로가기 [Article Type] Article
Identification of Potential Antiviral Inhibitors from Hydroxychloroquine and 1,2,4,5-Tetraoxanes Analogues and Investigation of the Mechanism of Action in SARS-CoV-2Article Published on 2022-02-042022-10-29 Journal: International Journal of Molecular Sciences [Category] COVID-19, COVID19(2023년), SARS, [키워드] 6M0J ACE2 receptor Action analogue antimalarial Antiviral binding affinity biological activity carcinogenicity compounds COVID-19 database evaluated FIVE identification identify in vitro in vivo inhibitor Interaction intestinal investigated investigation mechanism of action molecular molecular docking molecular docking studies MPro PDB penetration pharmacokinetic Potential protease inhibitors receptor Receptor-binding domain risk SARS-CoV-2 selected Structure structures Virtual screening was performed was used were used [DOI] 10.3390/ijms23031781 PMC 바로가기 [Article Type] Article
Phytochemicals of Euphorbia hirta L. and Their Inhibitory Potential Against SARS-CoV-2 Main ProteaseMolecular Biosciences Published on 2022-02-042022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] Euphorbia hirta Against Antiviral compound Asia binding collected comparable component connection coronavirus disease COVID-19 Critical Diseases Drug discovery drug target Efficacy Euphorbia highlight in silico in vitro infection process inhibit inhibitors investigated medicinal plant molecular docking Philippine medicinal plant phytochemical phytochemical mining plants Potential protease provide reported respiratory disorders Respiratory system SARS-CoV-2 SARS-CoV-2 Mpro shown Symptoms therapeutic therapeutic potential tropical utility Virtual screening [DOI] 10.3389/fmolb.2021.801401 PMC 바로가기 [Article Type] Molecular Biosciences
Virtual screening of approved clinic drugs with main protease (3CL pro) reveals potential inhibitory effects on SARS-CoV-2주요 프로테아제 (3CL PRO)가있는 승인 된 클리닉 약물의 가상 스크리닝Article Published on 2022-02-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), MERS, SARS, 치료제, [키워드] 3CL 3CL pro 3CLpro active sites approved approved drugs Capastat Carfilzomib drug drug library duplication high affinity inhibit inhibitory effect molecular molecular dynamics Molecular dynamics simulation Novel coronavirus protease responsible reveal saquinavir SARS-CoV-2 tested Treatment treatment of COVID-19 Viomycin Virtual screening [DOI] 10.1080/07391102.2020.1817786 PMC 바로가기 [Article Type] Article
Identification of potential inhibitors of SARS-CoV-2 main protease and spike receptor from 10 important spices through structure-based virtual screening and molecular dynamic studyArticle Published on 2022-02-012023-07-06 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), [키워드] ADME filtration main protease molecular dynamics SARS-CoV-2 spices spike receptor Virtual screening [DOI] 10.1080/07391102.2020.1819883 PMC 바로가기
Pharmacophore based virtual screening, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective SARS-CoV-2 inhibitor from natural product databasesArticle Published on 2022-02-012023-07-06 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), [키워드] COVID-19 main protease MM-GBSA molecular docking molecular dynamics pharmacophore Virtual screening [DOI] 10.1080/07391102.2020.1824814 PMC 바로가기
Structural Comparison and Drug Screening of Spike Proteins of Ten SARS-CoV-2 VariantsResearch Article Published on 2022-02-012022-10-29 Journal: Research [Category] COVID-19, [키워드] ACE2-RBD acute respiratory syndrome Analysis anti-SARS-CoV-2 antibody Beta Cell Characteristics Cluster Clustering analysis complexes Compound contribute coronavirus Delta delta variant drug Endemic Epsilon experimental validation feature Gamma immune evasion in vitro in vivo induce Infection Iota knowledge Lambda Medicines Mutation NTD pandemic pathophysiology potential therapy predicted Protein protein sequence provided RBD SARS-CoV-2 SARS-CoV-2 strain SARS-CoV-2 variant SARS-CoV-2 variants Screening similarity spike Spike protein Strains Structure structures the binding affinity the epidemic the SARS-CoV-2 the spike protein understanding unique variant variants Virtual screening ZINC database [DOI] 10.34133/2022/9781758 PMC 바로가기 [Article Type] Research Article
Potential phytochemical inhibitors of SARS-CoV-2 helicase Nsp13: a molecular docking and dynamic simulation studySARS-CoV-2 헬리카제 Nsp13의 잠재적인 식물화학적 억제제: 분자 도킹 및 동적 시뮬레이션 연구Article Published on 2022-02-012022-09-11 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] binding binding energy binding site conformational COVID-19 crystal structure docking drugs generate Helicase identify inhibitor inhibitors inhibitors of SARS-CoV-2 Interaction Lead compounds Ligand MD simulation MD simulations molecular molecular docking molecular dynamics Molecular dynamics simulation nsp13 performed phytochemical Phytochemical inhibitors plant Potential Protein protein-ligand residue SARS-CoV-2 SARS-CoV-2 helicase Nsp13. SARS-CoV-2 nsp13 Structure structures Virtual screening was performed was used [DOI] 10.1007/s11030-021-10251-1 PMC 바로가기 [Article Type] Article