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®.