Sàng lọc ảo các chất có khả năng ức chế lipase tụy từ dịch chiết trà

In view that the rate of obesity is increasing due to a large variety of chronic diseases such as diabetes mellitus, hypertension, improper heart function, gallstones, liver diseases, gastrointestinal diseases, even reproductive diseases, etc., on the other hand, lipid absorption or obesity is controllable by lipase inhibition, especially pancreatic lipase (PL) that are responsible for hydrolysis of over 80 % of the total dietary fats, … an potential therapeutic agent effective on inhibition of pancreatic lipase in the tea extracts was identified by in silico protocol of structure-based virtual sreening. 2D-QSAR and molecular docking models were built on substances from tea extracts, and further applied on Traditional Chinese Medicine (TCM) databases to identify expected potential compounds. 2D-QSAR model was generated with 5 parameters resulted in R2 = 0.67, Q2 = 0.63 and RMSE = 0.34. Virtual screening resulting from 57.423 structures of TCM by 2D-QSAR model obtained 21 potential PL inhibitors. These findings suggested some promising therapeutic agents for obesity and promote further experimental studies on other pancreatic lipase inhibitors.
Keyword: Obesity, pancreatic lipase, 2D-QSAR, docking, in silico.