Design and synthesis of new benzopyrimidinone derivatives: α-amylase inhibitory activity, molecular docking and DFT studies

Abstract

New benzopyrimidinone derivatives have been synthesized by reaction of 2-aminobenzamide with different acyl chlorides in good yield and their structures were confirmed by 1H NMR, 13C NMR and mass spectrometry. The newly synthesized compounds were studied theoretically by Density Functional Theory (DFT) method with 6–311++G(d, p) basis set, structural and some spectroscopic parameters were determined. The synthesized compounds were assessed for their in vitro α-amylase inhibitory activity. The structure-activity relationship (SAR) was discussed with the help of molecular docking analysis.