Molecular Docking Modeling Using In-silico Inhibitory Potentials of Parkia biglobosa Compounds against a Resistant Trypanosoma brucei brucei strain

Abstract

In this study, the molecular docking model was used to investigate the antitrypanosomal inhibitory potential of Parkia biglobosa. Twenty-eight different compounds were identified as potential candidates; however, the returned binding energy (kcal/mol) suggested four suitable candidates (beta-sitosterol, epi-gallocatechin, epi-catechin-3-O-gallate, catechin and taraxerone). The antitrypanosomal activity of these compounds was investigated using a molecular docking assay against two proteins from T. brucei brucei, namely arginine kinase 3 (Accession No. EAN76668.1) and trans-sialidase (AlphaFold ID: AF-Q57YTZ-F1). Using the SwissAdme server (SwissADME), all herbal substances were screened in silico for drug-likeness according to the guidelines of Lipinsk, Egan and Veber. Molecular docking was performed to identify putative binding orientations and binding energies (BE) of drugs at the selected binding domains of trans-sialidase and arginine kinase 3 using Auto Dock Vina in the open-source Python Prescription 0.8 program. The returning binding energy (kcal/mol) of P. biglobosa's druglike compounds indicates that they bind well to the active sites of both proteins. However, additional investigation is needed to test P. biglobosa in vitro or in vivo to see if it may be used as an effective and less expensive drug because it is a more accessible plant.