3D-QSAR and molecular docking studies on phenylpyrroles as aromatase inhibitors
Tong Jian-b · 2014
In this paper,molecular docking and 3D-HoVIAF was used to find the action mode of 36 letrozole derivatives and 34 anastrozole derivatives between aromatase.Here quantitative structure activity relationships(QSAR)model were built by multiple linear regression(MLR).The estimation stability and generalization ability of the model was strictly analyzed by both internal and external validations.For the two groups of compounds,the correlation coefficient of established MLS model(Rcum),leave-one-out cross-validation(QCV),predicted values versus experimental ones of external samples(Qext)were 0.863,0.782,0.796 and 0.931,0.825 and 0.641,respectively.The results indicated that QSAR models had both favorable estimation stability and good prediction capabilities.By using AutoDock 4.2software,the best action mode to brug between acceptor was found.These results revealed that both models have good predictive capability to guide the design and structural modification of homologic compounds.