COMPUTER-AIDED DESIGN AND SCREENING OF CHALCONES AS NOVEL PPAR GAMMA AGONISTS

Type II diabetes mellitus is a chronic metabolic disorder and PPARs were found to be better targets in lowering glucose levels. Here, we report a computer-aided drug design approach to screen various chalcones, designed using substituted benzaldehydes and acetophenones from e-molecule library, as possible PPAR gamma agonists using Molegro Virtual Docker software. Based on the dock scores and molecular weight comparisons of top 50 compounds from a designed data set of 2500 chalcones, compound 17_37 displayed a dock score of -230.10 kcal/mol with a maximum of 11 H-bond interactions.