Bui Thanh Tung, Le Thi Huong, Nguyen Thi Hong Hanh, Nguyen Hai Ha

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Currently, obesity is one of the most common diseases and accounts for a high rate in many countries. Pancreatic lipase (PL) is the major enzyme secreted by the pancreas that has a direct effect on the formation of monoglycerides and free fatty acids. Inhibition of pancreatic lipase enzyme helps to break down fat, reduce kCal, and lose weight. Coumarins are a group of compounds that are active in obesity. Therefore, our study aimed to evaluate and screen coumarin compounds effective in inhibiting lipase enzyme by molecular docking method. As a result, we obtained eight compounds showing lower binding energy values than the positive control Orlistat and satisfying drug-like properties when evaluating the Lipinski rule of five. After that, these compounds continued to analyze pharmacokinetic and toxicological properties (ADMET) to obtain three compounds with the best results: Peucenidin, Edultin, and Xanthalin with good intestinal absorption, well distributed to tissues, metabolized by the liver, hepatic metabolism, renal excretion, and low toxicity. Therefore, further in vivo and in vitro studies are needed to develop drugs for the treatment of obesity.