Identification of Novel Coixol-Based Derivatives as the Potential Anti-diabetic Agents Through Molecular Docking Studies

Abstract

Objective: The objective of this study was to design and identify the novel promising anti-diabetic agents based on the naturally existing potent insulin secretagogue coixol that can improve the potency overcome the adverse effects of existing medicines. Methods: The Auto Dock Vina (ADT) 1.5.6 and PyMOL software were used for molecular docking and visualization purposes. The molecular structures were drawn in Chem Draw 16.0 and by the help of Chem Bio draw three dimensions, all structures were energy minimized by MM2 method and converted to PDB extension file which is readable at the ADT interface. Result: Total 254 designed molecules from each series 1–4 were checked for binding score with the receptor 5yw7. Out of that total 12 molecules from each series were selected on the basis of their binding affinity in each series. Among these coixol (Natural product), DP322, DP330, and DP422 were studied in-depth. Conclusion: Coixol-based derivatives which scored best binding affinity such as DP332, DP330, and DP422 were shown promising result on the interaction with the K+ ATP sensitive Potassium channel protein (5yw7). The entire study suggests that these novel coixol-based derived molecules could be a promising lead for the further discovery and investigation of insulin sensitizing agents for the treatment of diabetes.