In Silico Design of Dpp-4 Inhibitory Quinazolines: A Novel Expedition in Heterocyclic Compound Research for Antidiabetic Drug Innovation

A series of novel 3-(benzylidene amino)-2-phenylquinazoline-4(3H)-ones were synthesized through the reaction of 2-phenyle-3-amino-3 (H) with benzoyl chloride and compounds containing different substituted aromatic aldehydes, yielding 2,3-disubstituted quinazolines. IR and NMR spectroscopy were performed for characterization of the compounds. Molecular docking studies were conducted using a sophisticated kit that integrates AutoDock Vina software with the structural insights from the sitagliptin crystallographic ligand (PDB ID: 1X70). Detailed analysis of binding energies and interactions with key amino acid residues such as TYR666, GLU205, ASN710, and HIS740 within the active site facilitated the identification of potential lead compounds. These findings are significant for the development of therapeutics targeting type 2 diabetes and related metabolic disorders, offering promising avenues for precision medicine. This research underscores the efficacy of in silico methods in identifying and optimizing new heterocyclic compounds for diabetes management. The findings provide a foundation for the synthesis and biological evaluation of these quinazoline derivatives, paving the way for novel antidiabetic drug development and contributing to the broader field of heterocyclic compound research.