Prediction and evaluation of the lipase inhibitory activities of tea polyphenols with 3D-QSAR models.

ABSTRACT: The extraordinary hypolipidemic effects of polyphenolic compounds from tea have been confirmed in our previous study. To gain compounds with more potent activities, using the conformations of the most active compound revealed by molecular docking, a 3D-QSAR pancreatic lipase inhibitor model with good predictive ability was established and validated by CoMFA and CoMISA methods. With good statistical significance in CoMFA (r²_cv = 0.622, r² = 0.956, F = 261.463, SEE = 0.096) and CoMISA (r²_cv = 0.631, r² = 0.932, F = 75.408, SEE = 0.212) model, we summarized the structure-activity relationship between polyphenolic compounds and pancreatic lipase inhibitory activities and find the bulky substituents in R₂, R₄

SUBMITTER: Li YF 

PROVIDER: S-EPMC5046073 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature