1,2-二芳基环戊烯类环氧合酶-#br# 2抑制剂的3D-QSAR研究

Three Dimensional Quantitative Structure Activity Relationship of 

杨国臣 仝建波 刘淑玲

YANG Guo-chen TONG Jian-bo LIU Shu-ling

关键词: 三维全息原子场作用矢量 , 1,2-二芳基环戊烯类环氧合酶-2抑制剂 , 定量构效关系

The three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the structures of 1,2-diarylcyclopentenes analogous as cyclooxygenase-2 (COX-2) inhibitors. Quantitative structure-activity relationship (QSAR) between the 3D-HoVAIF parameters and activity of 1,2-diarylcyclopentenes analogous were generated by partial least square regression (PLS). The estimation stability and generalization ability of the model was strictly analyzed by both internal and external validations. The correlation coefficient of established PLS model, leave-one-out (LOO) cross-validation(CV), prediction values versus experimental ones of external samples were R2cum of 0.820, Q2cum of 0.734 and Q2ext of 0.749, respectively.The result shows that favorable stability and good prediction capability of the model indicated that 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction.

陕西省教育厅专项项目(08JK225);陕西科技大 学博士科研启动基金资助项目(BJ07-03;BJ07- 04