换一批Benchmarked molecular docking integrated molecular dynamics stability analysis for prediction of SARS-CoV-2 papain-like protease inhibition by olive secoiridoids.
第一作者：
Neelaveni,Thangavel
第一单位：
Department of Pharmaceutical Chemistry & Pharmacognosy, College of Pharmacy, Jazan University, Jazan, Saudi Arabia.
作者：
关键词
AD, AutoDock 4.2.1ADV, AutoDock Vina 1.1.2BEDROC, Boltzmann enhanced discrimination of ROCBenchmarking dockingDEKOIS, Demanding evaluation kits for objective in-silico screeningEF, Enrichment factorM, MolesMD, Molecular dynamicsMM-GBSA, Molecular mechanics generalized Born surface areaMW, Molecular weightMolecular dockingMolecular dynamicsOS, Olive secoiridoidsOlive secoiridoidsPC, Predictiveness curvePLproPLpro, Papain-like proteaseRIE, Robust initial enhancementRMSD, Root mean square deviationRMSF, Root mean square fluctuationROC, Receiver operating characteristic curveROC-AUC, Area under ROCSARS-CoV-2SARS-CoV-2, Severe acute respiratory syndrome coronavirus-2TG, Total gaing/mol, Grams/molekcal/mol, Kilocalorie/molens, nanosecondspAUC, partial area under ROCpTG, Partial total gainps, picoseconds
DOI
10.1016/j.jksus.2022.102402
PMID
36338939
发布时间
2023-05-30
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Journal of King Saud University. Science
2023年35卷1期
102402页
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