HPAA inhibitory effect of embelin and its metal complexes on diabetic complications: An approach with molecular docking studies

Saba Maanvizhi, Radhakrishnan

Abstract

The occurrence of diabetes mellitus in the world’s population is increasing every year. Most of the currently available synthetic therapeutic agents are associated with undesirable side effects. Moreover, inhibitors of pancreatic alpha-amylase are gaining much attention among the researchers owing to its therapeutic application in diabetic control and treatment. The primary objective of this study was to investigate the docking behaviour of human pancreatic alpha-amylase (HPAA) with Embelin, Vilangin, 5-O-methyl embelin, Quercetin, Metformin, Copper & Zinc embelin complexes and studying their putative binding sites using Discovery Studio Version 3.1. Docking studies and binding free energy calculations revealed that Zinc-embelin complex has maximum interaction energy (-44.6 kcal/mol) and Metformin with the least interaction energy (-13.1 kcal/mol) as compared to the other investigated ligands. Interestingly, Copper-embelin complex fails to dock with that of human pancreatic alpha amylase. Therefore, it is strongly suggested that the present study outcomes might provide new insight in understanding these six ligands, as potential candidates for human pancreatic alpha-amylase inhibitory activity.