Structure-based identification of potential SARS-CoV-2 main protease inhibitors잠재적인 SARS-CoV-2 주요 프로테아제 억제제의 구조 기반 식별Article Published on 2022-05-012022-09-12 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 진단, [키워드] ADMET approach approach bind complex Complexes coronavirus disease COVID-19 COVID-19 infection COVID19 docking drug design Drug screening drug target drug-likeness effective enzyme FIVE high affinity inhibitor inhibitors of SARS-CoV-2 M pro Main protease inhibitor MD simulation molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations pharmacophore pharmacophore modeling protease protein-ligand required SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 main protease SARS-CoV-2. these compound Vaccine viral replication [DOI] 10.1080/07391102.2020.1848634 PMC 바로가기 [Article Type] Article
An in-silico analysis of ivermectin interaction with potential SARS-CoV-2 targets and host nuclear importin α잠재적인 SARS-CoV-2 표적 및 숙주 핵 임포틴 α와의 이버멕틴 상호작용에 대한 인-실리코 분석Article Published on 2022-04-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] accounted Analysis antiparasitic Antiviral agents assist AutoDock AutoDock vina binding binding energy complex complexes COVID-19 deviation docked docking drug target drugs exhibited fluctuation Host in vitro in-silico inhibitory interacting residue Interaction Ivermectin mechanism of action moderate molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics. Molecular mechanics NLS non-structural protein Nsp9 nuclear nuclear localization signal Protein protein-ligand root SARS-CoV-2 SARS-CoV-2 replication surface area target targets trajectory viral infections with COVID-19 [DOI] 10.1080/07391102.2020.1841028 PMC 바로가기 [Article Type] Article
In silico discovery of 3 novel quercetin derivatives against papain-like protease, spike protein, and 3C-like protease of SARS-CoV-2Research Published on 2022-03-092022-10-30 Journal: Journal of Genetic Engineering & Biotechnology [Category] COVID-19, [키워드] 3CLpro Analysis Anti-inflammatory antioxidant Antiviral antiviral activity antiviral drug AutoDock binding binding affinity binding energy complexes Compound conducted Coordinate coordinates coronavirus COVID-19 disease database derivative docking domain drug-likeness Efficacy evaluate filtered highest highest binding affinity identify immune Immunity immunomodulatory Interaction Kyoto Ligand modulated modulation molecular docking normal normal mode analysis Papain-like protease pathway physical PLPro positive predicted protease Protein protein-ligand Proteins quercetin quercetin derivatives Remdesivir reported responsible Result SARS-CoV-2 scored Simulation study Spike protein stability Standard target was done was performed was used were recorded [DOI] 10.1186/s43141-022-00314-7 PMC 바로가기 [Article Type] Research
Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds인도 약용 식물 유래 항바이러스 화합물에 의한 SARS-CoV2 주요 프로테아제 억제를 위한 구조적 기초Article Published on 2022-03-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] Antiviral Antiviral compound Antiviral compounds approach article atomic binding energy biochemical caused Complexes disease Diseases docking score drug design Emergency experiment FIVE globe healthcare Human Hypericin Infectious diseases inhibitor main protease mechanism medicinal plants molecular docking molecular docking and dynamics. molecular dynamics Molecular dynamics simulation Novel coronavirus other infectious diseases outbreak performed plant Prevent protease protein-ligand reported SARS-CoV2 SARS-CoV2 main protease Screen screened shown stability [DOI] 10.1080/07391102.2020.1834457 PMC 바로가기 [Article Type] Article
High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoproteinSARS-COV-2 스파이크 당 단백질의 잠재적 억제제에 대한 약물 데이터 뱅크의 고 처리량 가상 스크리닝Article Published on 2022-03-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] ACE2 ADME approved best binding binding energy C terminal caused chidamide Complexes Compound COVID-19 docking domain ebastine effort FDA approved drug flexible in silico Approach indacaterol individual inhibitors of SARS-CoV-2 interact Interaction interactions investigated Ligand MD simulation MD simulations molecular molecular dynamics Novel coronavirus performed potential inhibitors protein-ligand protein-ligand interaction recorded regorafenib SARS-CoV-2 silodosin SMD spike glycoprotein Spread stability steered molecular dynamics. subunit target tasosartan the RBD treat Viral viral RBD viral S viral S protein viral spike Virtual screening virus [DOI] 10.1080/07391102.2020.1835721 PMC 바로가기 [Article Type] Article
Haste makes waste: A critical review of docking-based virtual screening in drug repurposing for SARS-CoV-2 main protease (M-pro) inhibition서둘러 폐기물 : SARS-COV-2 메인 프로테아제 (M-PRO) 억제에 대한 약물 재생에서 도킹 기반 가상 스크리닝에 대한 비판적 검토Review Published on 2022-03-012022-08-31 Journal: Medicinal research reviews [Category] MERS, SARS, 신약개발, 치료제, [키워드] added addition approved Bioactivity calculated Compound compounds correlation COVID Critical cutoff value dataset docking docking score docking scores Drug repurposing drugs evaluate feasible FIVE inactive inhibitor inhibitors inhibitory activity initial M-pro inhibitors manuscript methodology molecular molecular docking peer-reviewed performance potency predict predictor protein-ligand protocol reliability SARS-CoV-2 SARS-CoV-2 3C protease SARS-CoV-2 main protease second set Structure Support treated Virtual screening virtual screening. were used [DOI] 10.1002/med.21862 PMC 바로가기 [Article Type] Review
Efficient discovery of potential inhibitors for SARS-CoV-2 3C-like protease from herbal extracts using a native MS-based affinity-selection method천연 MS 기반 친화성 선택 방법을 사용하여 허브 추출물에서 SARS-CoV-2 3C 유사 프로테아제에 대한 잠재적 억제제의 효율적인 발견Article Published on 2022-02-052022-09-11 Journal: Journal of pharmaceutical and biomedical analysis [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CL 3CL Protease 3CLpro acquisition acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 applied baicalein binding affinity characterized China Cirsium Complexes Compound compounds conducted Coronaviral coronavirus COVID-19 COVID-19 therapy Data acquisition Data processing Effectiveness efficient effort flavonoids Forsythia fraction Fractions Glycyrrhiza uralensis identify incubated Infection inhibitor investigated life cycle Ligand Lonicera japonica Native Native MS natural natural product outcomes protease protein-ligand resources SARS-CoV-2 scutellarein Scutellaria baicalensis severe acute respiratory syndrome Coronavirus small molecule Standard TCM therapy Traditional Chinese medicine traditional Chinese medicine. traditional Chinese medicines Treatment UHPLC Virus life cycle were used [DOI] 10.1016/j.jpba.2021.114538 PMC 바로가기 [Article Type] 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
Targeting SARS-CoV-2 Nsp12/Nsp8 interaction interface with approved and investigational drugs: an in silico structure-based approach승인 및 연구 약물과 SARS-CoV-2 Nsp12/Nsp8 상호 작용 인터페이스 표적화: in silico 구조 기반 접근Article Published on 2022-02-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 변종, 신약개발, [키워드] analysed Analysis approach approved binding binding pocket complex complexes Compound computer-aided drug design conserved COVID-19 cytosine drug drug repositioning enzyme Enzymes highest binding affinity in silico in viral in vivo inhibitors Interaction interruption isolate Ligand MD simulation mutant Mutation mutation analysis. mutations Nebivolol Nsp12 NSP8 P323L mutation Prevent Protein protein-ligand remained Replication RNA RNA polymerase RNA-dependent RNA polymerase RX-3117 SARS-CoV-2 screened selected sequence Sequence analysis stability targeting tested Treatment viral replication wild-type [DOI] 10.1080/07391102.2020.1819882 PMC 바로가기 [Article Type] Article
In Silico Elucidation of Potent Inhibitors and Rational Drug Design against SARS-CoV-2 Papain-like ProteaseSARS-CoV-2 파파인 유사 프로테아제에 대한 강력한 억제제 및 합리적인 약물 설계의 실리코 해명Article Published on 2021-12-232022-09-11 Journal: The journal of physical chemistry. B [Category] SARS, 신약개발, [키워드] active site antiviral drug binding binding efficiency binding free energy Complexes contribute COVID-19 COVID-19 outbreak Critical driven by drug drug design Efficiency ethene exhibited FIVE free energy Free energy calculations global public health help heteroatom heteroatoms hydrogen Hydrogen bond hydrophobic hydrophobic interaction hydrophobic interactions IMPROVE in viral inhibitor inhibitors inhibitory potency Innate immunity interactions molecular molecular dynamics N-terminal naphthalene Papain-like protease PLPro potent protein complexes protein-ligand public health replacement Replication residue residues SARS-CoV-2 viral replication [DOI] 10.1021/acs.jpcb.1c07060 PMC 바로가기 [Article Type] Article