Design, biological evaluation, molecular docking study and in silico ADME prediction of novel imidazo[2,1-b]thiazole derivatives as a novel class of α-glucosidase inhibitors

Abstract

Inhibiting the degradation of carbohydrates into glucose is considered to be an effective treatment for type 2 diabetes mellitus. Herein, a series of novel thiosemicarbazide and 1,2,4-triazole-3-thione derivatives of imidazo[2,1-b]thiazole were synthesized and evaluated for their α-glucosidase inhibitory activity. Compound5c(IC50: 4.54 ± 0.19 µM) was found approximately 47 times more active thanAcarbose(IC50: 214.71 ± 8.34 µM). In addition to thein vitroanalysis, molecular docking studies were employed to explore the possible binding interactions of the title compounds. Structure-activity relationships, as well as virtual ADME studies, were carried out and a relationship between biological, electronic, and physicochemical qualifications of the target compounds was determined. Consequently, our studies indicated that these imidazo[2,1-b]thiazole derivatives possess the potential of being a novel class of α-glucosidase inhibitors.