Nghiên cứu và xây dựng mô hình in silico trên các chất có khả năng ức chế lipase tụy bằng phương pháp docking và máy vector hỗ trợ

With regard that obesity is a disorder of lipid metabolism which continues to be a global problem, ranking the fifth
for death worldwide, it leads to diabetes, cardiovascular, musculoskeletal disorders and some types of cancer as
well, and on the other hand, pancreatic lipase (PL) is one of the main digestive enzymes playing a pivotal role in
intestinal lipid digestion; in addition, inhibition of dietary triglyceride absorption via inhibition of pancreatic lipase has
become a new approach in the treatment of obesity, … in silico method was used to screen for novel pancreatic lipase
inhibitors. 2D-QSAR based on support vector machine (SVM) and molecular docking models were built on vibralactone
derivatives for further virtual screening the database of Traditional Chinese Medicine (TCM) for new PL inhibitors.
TẠP CHÍ Y DƯỢC HỌC SỐ 2 – THÁNG 9/2020 11 2D-QSAR SVM model was generated from 92 vibralactone derivatives with 5 parameters resulted in R2 = 0.71, Q2 = 0.60 and RMSE = 0.22. From this virtual screening, 23 potential PL inhibitors were obtained from 57.423 substances of TCM database.
Keywords: Pancreatic lipase, 2D-QSAR, docking, in silico.