Dipeptidyl Peptidase-4 (DPP-4) enzyme inhibitors have become an important group of drugs used to treat Type 2 Diabetes Mellitus (T2DM), mainly because they help increase incretin hormone levels and improve blood glucose control. In recent years, Molecular Docking has emerged as a valuable computational method for discovering and designing new DPP-4 inhibitors. It allows researchers to understand how different molecules interact with the enzyme at the molecular level. This review focuses on how docking techniques are used to study ligand–protein interactions, binding strength, and how well compounds fit into the active site of the DPP-4 enzyme. Important interactions such as hydrogen bonding, hydrophobic interactions, and π–π stacking with key amino acid residues like Glu205, Glu206, and Ser630 play a major role in inhibitor effectiveness. Additionally, combining docking with ADMET analysis and molecular dynamics simulations helps predict drug behavior and stability more accurately. Overall, molecular docking remains a cost-effective and efficient approach in developing safer and more effective antidiabetic drugs.
Pralhad et al. (Fri,) studied this question.