Docking Techniques for Unravelling the Molecular Mechanisms of Specioside of Kigelia africana Fruits

Abstract

In this study, the inhibitors of α-amylase and aldose reductase, the key of proteins in diabetes mellitus, were isolated as compound speciosides from the Kigelia africana fruit Benth. Speciosides were selected as ligands for the receptors of α-amylase and aldose reductase in the molecular docking studies used by PyRx (0.8) for the inhibition of α-amylase and aldose reductase. The results showed that the α-amylase binding energy was 8.1 kcal/mol and aldose reductase was -9 kcal/mol. The ADME process showed that it was easily absorbed orally and distributed through the CNS, metabolized by CYP2D6, and excreted through renal Toxicity studies of speciosides showed no hepatotoxicity or skin sensitization. The in-silico studies of specioside compounds led to the development of potent α-amylase and aldose reductase inhibitors used to treat diabetic mellitus.