Computational screening of phytochemicals for finding potential inhibitor against C/EBP beta and PPAR gamma

Nowadays, epidemic of obesity become pandemic worldwide and both C/EBP beta and PPAR gamma played a crucial role in adipogenesis, insulin sensitization, and glucose homeostasis and lipid metabolism. The main objective of this computational study is to identify the drug like molecule, having antiadipogenesis properties and serve as potential inhibitor against C/EBP beta and PPAR gamma. In the present study, molecular docking was performed by AutoDock Vina suit. A total of 148 flavonoid compounds were selected for the study and small molecule database created for virtual screening in order to find out new small drug like compound as potential antiadipogenesis agent. The crystal structure of C/EBP beta and PPAR gamma was retrieved from protein data bank and their active sites were predicted and analyzed. Molecular docking was carried out and results showed that compounds epigallocatechin-3-gallate ( EGCG), theaflavine and curcumin had good interaction with both the inhibitors. Further, toxicity analysis had been done and it was found that screened hits did not had any toxic effect, so screened phytochemicals can be used as potent target candidate drugs. The current in silico study concludes that flavonoids derivatives can potentially inhibit C/EBP beta and PPAR gamma inhibitors and further in vitro and in vivo investigations confirmed its therapeutic potential. Perceptions after this study indicated that these novel phytochemicals could act as potential partial antagonist agents and serve as new antiadipogenesis drug after further investigation.