Bulletins of Natural and Applied Sciences
Vol. 3(2):50-55
Evaluation of the inhibitory potential of Acacia nilotica bioactive compounds against Trypanosoma brucei brucei using molecular docking
M. M. Shehu1*, J. Umar2, and A. M. Lawal3 1Department of Biological Sciences, Faculty Science, Federal University Gashua, Yobe State Nigeria; 2Department of Biological Sciences, Faculty Science, Federal University B
ABSTRACT
African trypanosomiasis remains a major public challenge in sub-Saharan Africa, compounded by the emergence of drug-resistant Trypanosoma bruceibrucei strain. In this study,molecular docking modelling was used to determine the anti-trypanosomal inhibitory effect of Acacia nilotica. The molecular docking was carried out through AutoDock Vina in open-source Python Prescription 0.8. Twenty-five (25) compounds were identified as potential candidates andanalyzed (in silico) for their drug likeness from the rules of Lipinski, Egan, and Veber through the Swiss Adme server. The 3D conformers of drug-like compounds were uploaded in Python prescription suit (PyRx) and optimized via Open babel in PyRx (version 0.8). The anti-trypanosomal 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). The returned binding energy (kcal/mol) suggested five suitable candidates: Epicatechin (-6.2 and -7.9 kcal/mol), Kaempferol (-5.9 and -7.2 kcal/mol), Taxifolin (-6.2 and -7.9 kcal/mol), 1-acetyl-beta carboline (-5.9 and -6.9 kcal/mol), and 3,4,7-trimethylquercetin(-5.7 and -7.4 kcal/mol). In conclusion, the drug-like compounds of A. nilotica demonstrated favourable binding energies (kcal/mol). With five biomolecule showing effective interaction with the enzyme active site. According to the druglike compounds of A. nilotica's returning binding energy (kcal/mol), the five appropriate biomolecules in this investigation bind effectively to the two enzymes' active sites. Due to its greater accessibility, more research is necessary to evaluate A. nilotica in vitro or in vivo to determine whether it might be employed as a less costly and effective medication.
