An in silico evaluation of dipeptidyl peptidase-4 (DPP-4) inhibiting potential of Cajanus cajan, Coccinia grandis and Enhydra fluctuans

This research work is focused on in silico analysis of bioactive phytochemicals of Cajanus cajan, Coccinia grandis and Enhydra fluctuans that inhibit dipeptidyl peptidase-4 (DPP-4), a key enzyme in diabetes mellitus pathophysiology. For this, a molecular docking was performed using AutoDock Vina to show phytochemical-enzyme interactions. The docking was based on the Lamarckian genetic algorithm while keeping exhaustiveness 100. The protein-ligand structure was visualized by Discoverystudio. ADMETlab 2.0 an online server was used to assess the pharmacokinetics and toxicology of the screened phytochemicals. The site of metabolism and enzymatic score was predicted by Smartcyp 3.0. The docking score revealed that 8 of 52 phytochemicals such as genistin, isovitexin, campesterol, sitosterol, stigmasterol, ellagic acid, isorhamnetin, and quercetin have shown high binding affinity in the range -4.0 to -8.7 kcal/mol. Phytochemicals have good pharmacokinetics and low to medium toxicity with high enzyme score for metabolic processes. Their enzyme inhibition activities support pharmacological research for single or combinatorial use in antidiabetic drug development.