inhibitive property of catechin and chlorogenic acid against human pancreatic lipase: ‎molecular docking and molecular dynamics simulation investigations

Obesity, a lipid metabolic disorder characterized by excess fat deposition in the adipose tissue, is among the leading top global health challenges. the only food and drug agency (fda) approved drug (orlistat®) for its treatment has shown some adverse effects. to find new compounds that may be more effective or with less adverse effects compared to orlistat®. catechin and chlorogenic acid were computationally studied using molecular docking and validated with molecular dynamics simulation techniques. the admet and drug-likeliness evaluation of the two compounds was carried out in silico. the binding affinities, structural stability, and flexibility vis-a-vis root-mean-square deviation (rmsd) and root-mean-square fluctuations (rmsf) plots, hydrogen bonding, and surface area analysis of the two compounds were compared to the orlistat®. it was found that the selected two compounds passed lipinski’s rule of 5 and other parameters expected of a drug. in addition, both catechin and chlorogenic acid exhibited good docking scores, better fit and molecular interactions, good structural stability, and flexibility compared to orlistat®.