Molecular Docking Technique Assisted Discovery of Some Hydroxylated Chalcone Molecules as α-glucosidase Inhibitors

Abstract

The present study involved exploration of the inhibitory potential of some A-ring hydroxylated chalcone compounds against PDB ID: 2QMJ file (Maltase-glucoamylase in complex with acarbose) with the assistance of iGEMDOCK (Genetic Evolutionary Method for Molecular Docking) software. The present study highlighted the immense potentials of several unexplored hydroxyl group (in ring-A) containing chalcones in successfully inhibiting the one of the most effective anti-hyperglycemic based enzymatic target α-glucosidase. The research has pointed out several key structural features which are truly essential for inhibiting the biological target, thereby resulting in expressing significantly better management of hyperglycemic surge. The type, position and the number of substituents present on the aromatic ring-B of the benzylideneacetophenone scaffold have played enormous function in mediating the pharmacological responses by directly interacting with the amino acid residues (ASP443, ASP542, ARG526, HIS600, TRP406, GLN603, and TYR605) present in the active site of the enzyme. The study outcomes will positively inspire the medicinal chemists and allied pharmaceutical researchers across the globes who are actively involved in the vast area of drug design, discovery, and development. The emerging docking results will provide directions towards effectual development of low-molecular-weight ligands in the anti-diabetic pharmacotherapeutics.

Keywords: Chalcone, α-glucosidase, diabetes, hypoglycemic, docking, inhibitor

Cite this Article

Santosh S. Chhajed, Neha A. Salunke, Animeshchandra G.M. Haldar, Kanhaiya M. Dadure, Debarshi Kar Mahapatra. Molecular Docking Technique Assisted Discovery of Some Hydroxylated Chalcone Molecules as α-glucosidase Inhibitors. Research & Reviews: A Journal of Drug Design & Discovery. 2019; 6(1): 34–38p