Synthesis, molecular docking studies of hybrid benzimidazole as α-glucosidase inhibitor

Abstract

Thiourea derivatives having benzimidazole 1-17 have been synthesized, characterized by ¹H NMR, ¹³C NMR and EI-MS and evaluated for α-glucosidase inhibition. Identification of potential α-glucosidase inhibitors were done by in vitro screening of 17 thiourea bearing benzimidazole derivatives using Baker's yeast α-glucosidase enzyme. Compounds 1-17 exhibited a varying degree of α-glucosidase inhibitory activity with IC₅₀ values between 35.83±0.66 and 297.99±1.20μM which are more better than the standard acarbose (IC₅₀=774.5±1.94μM). Compound 10 and 14 showed significant inhibitory effects with IC₅₀ value 50.57±0.81 and 35.83±0.66μM, respectively better than the rest of the series. Structure activity relationships were established. Molecular docking studies were performed to understand the binding interaction of the compounds.

Keywords: Benzimidazole; Hybrid; Molecular docking; Synthesis; Thiourea; α-Glucosidase inhibition.