%0 Journal Article %T Inhibitive Property of Catechin and Chlorogenic Acid against Human Pancreatic Lipase: ‎Molecular Docking and Molecular Dynamics Simulation Investigations %J Advanced Journal of Chemistry, Section A %I Sami Publishing Company %Z 2645-7768 %A Ahmed, Sikiru Akinyeye %A Salau, Shina %A Khan, Alamgir %A Saeed, Maria %A Ul-Haq, Zaheer %D 2022 %\ 07/01/2022 %V 5 %N 3 %P 226-240 %! Inhibitive Property of Catechin and Chlorogenic Acid against Human Pancreatic Lipase: ‎Molecular Docking and Molecular Dynamics Simulation Investigations %K catechin %K In Silico %K ADMET %K RMSD %K Orlistat®, Food and Drug Agency %R 10.22034/ajca.2022.338380.1311 %X 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®.  %U http://www.ajchem-a.com/article_150600_257836c1a5193edf2f5ee4f62811b3de.pdf