Benchmarked molecular docking integrated molecular dynamics stability analysis for prediction of SARS-CoV-2 papain-like protease inhibition by olive secoiridoids.
J King Saud Univ Sci
; 35(1): 102402, 2023 Jan.
Article
en En
| MEDLINE
| ID: mdl-36338939
AD, AutoDock 4.2.1; ADV, AutoDock Vina 1.1.2; BEDROC, Boltzmann enhanced discrimination of ROC; Benchmarking docking; DEKOIS, Demanding evaluation kits for objective in-silico screening; EF, Enrichment factor; M, Moles; MD, Molecular dynamics; MM-GBSA, Molecular mechanics generalized Born surface area; MW, Molecular weight; Molecular docking; Molecular dynamics; OS, Olive secoiridoids; Olive secoiridoids; PC, Predictiveness curve; PLpro; PLpro, Papain-like protease; RIE, Robust initial enhancement; RMSD, Root mean square deviation; RMSF, Root mean square fluctuation; ROC, Receiver operating characteristic curve; ROC-AUC, Area under ROC; SARS-CoV-2; SARS-CoV-2, Severe acute respiratory syndrome coronavirus-2; TG, Total gain; g/mol, Grams/mole; kcal/mol, Kilocalorie/mole; ns, nanoseconds; pAUC, partial area under ROC; pTG, Partial total gain; ps, picoseconds
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MEDLINE
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Prognostic_studies
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Risk_factors_studies
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En
Revista:
J King Saud Univ Sci
Año:
2023
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Article
País de afiliación:
Arabia Saudita