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• W4387210113 abstract "In-silico techniques offer a fast, accurate, reliable, and economical approach to studying the molecular interactions between compounds and proteins. In this study, our main aim is to use in-silico techniques as a rational approach for the prediction of the molecular drug targets for luteolin against Plasmodium falciparum. Multi-target molecular docking, 100 nanoseconds (ns) molecular dynamics (MD) simulations, and Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) binding free energy calculations were carried out for luteolin against dihydrofolate reductase thymidylate synthase (PfDHFR-TS), dihydroorotate dehydrogenase (PfDHODH), and falcipain-2. The native ligands of each protein were used as a reference to evaluate the performance of luteolin. Luteolin outperformed the native ligands of all proteins at molecular docking and MD simulations studies. However, in the MM-GBSA calculations, luteolin outperformed the native ligand of only PfDHFR-TS but not PfDHODH and falcipain-2. Among the studied proteins, the in-silico approach predicted PfDHFR-TS as the most favorable drug target for luteolin.Communicated by Ramaswamy H. Sarma." @default.
• W4387210113 created "2023-10-01" @default.
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• W4387210113 date "2023-09-29" @default.
• W4387210113 modified "2023-10-01" @default.
• W4387210113 title "Revelation of potential drug targets of luteolin in <i>Plasmodium falciparum</i> through multi-target molecular dynamics simulation studies" @default.
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• W4387210113 doi "https://doi.org/10.1080/07391102.2023.2263875" @default.
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