In silico studies for the identification of potential thiazolidine-2,4-diones as α-amylase inhibitors

Abstract

Type 2 diabetes, which is characterized by hyperglycemia, is a chronic endocrine metabolic condition. α-amylase inhibitors may have a major therapeutic impact in type 2 diabetic mellitus. In the present study, virtual screening database preparation by R-group enumeration, virtual screening, docking study, and pharmacokinetics analysis was performed by taking α-amylase as a target. The results highlight the important binding features of novel thiazolidine-2,4-dione compounds as α-amylase inhibitors. An R-group enumeration study was performed for the generation of novel thiazolidine-2,4-dione derivatives (6250 compounds). These derivatives further proceed for virtual screening study using Lipinski rule of 5, highthroughput virtual screening, standard precision, and extra precision (XP) screening filters. Only the top 4 compounds were selected after the XP docking process. The molecular docking study of virtual screening hits showed that compound 1 showed a good binding score of −9.129 kcal/mole on α-amylase enzyme (Protein Data Bank ID-3BAY). The present study may be used for the further development of potential compounds against type 2 diabetes.