September 28, 2025

Exploring the Binding Affinities of 2-Methyl-N-(1,3-Dioxoisoindolin-2-yl) Benzamide Derivatives as Potent DPP-4 Inhibitors"

Puntos clave

The highest binding affinity observed was for compound P-2 with a docking score of -9.0.
Docking simulations revealed significant binding affinities for compounds with scores ranging from -8.0 to -9.0.
Molecular docking interactions indicate multiple stable interactions with key residues, particularly Tyr662.
Comparative analysis suggests compounds P-1, P-3, and P-4 also have robust binding profiles as effective DPP-4 inhibitors.

Resumen

Diabetes mellitus, particularly type 2 diabetes, remains a critical global health challenge necessitating novel therapeutic approaches. Dipeptidyl peptidase-4 (DPP-4) inhibitors have emerged as promising agents in diabetes management by enhancing glucose regulation through incretin hormone stabilization. This study investigates the molecular docking interactions between DPP-4 (PDB ID: 2OQV) and a series of 2-methyl-N-(1,3-dioxoisoindolin-2-yl) benzamide derivatives. Our docking simulations revealed significant binding affinities, with docking scores ranging from -8.0 to -9.0 and the docking score of the Co-crystallize ligand is -10.1. Compound P-2 exhibited the highest affinity with a docking score of -9.0, demonstrating multiple stable interactions with key residues such as Tyr662. Comparative analysis highlighted the robust binding profiles of compounds P-1, P-3, and P-4, underscoring their potential as effective DPP-4 inhibitors. These findings provide a foundation for further in vitro and in vivo studies to validate and optimize these compounds, advancing the development of next-generation antidiabetic agents.

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