Novel Fused Heterocyclic Scaffolds Design and Molecular Docking of Targeting Alpha Amylase and DPP-4 for Diabetes Mellitus Management

A potential therapeutic avenue for the control of diabetes mellitus has been identified in the inhibition of alpha-amylase and dipeptidyl peptidase-4 (DPP-4) enzymes to control postprandial glucose levels and stimulate beta cell activity. Out of 100 novel ligands computationally designed and evaluated for their binding affinities against both alpha amylase and DPP4 using molecular docking. AutoDock was used to optimize and dock ligands, with docking scores indicative of strong interactions and dual inhibition potential. The binding modes of high affinity ligands were visualized to confirm compatibility with receptor active sites, and key residues involved in binding were identified. Several ligands showed high binding energy values, potentially affording themselves as dual target inhibitors. The results from this study are of critical importance for understanding ligand-receptor interactions and serve as a solid basis for further experimental validation and drug development targeting diabetes associated enzymes.