Synthesis of Novel Thiosemicarbazones and Their Molecular Docking Simulations as Inhibitors of α-Amylase and α-Glycosidase Enzymes

Abstract

In this study, a new chiral aldehyde featuring an isoxazolidine scaffold was synthesized. This compound served as a precursor for the preparation of three novel isoxazolidine-thiosemicarbazone hybrids. In a molecular docking study (MDS), compound 7a emerged as the top performer, showing the highest binding affinity with binding energies of -8.5 kcal/mol for alpha-amylase and -7.5 kcal/mol for alpha-glucosidase.