1,2-二芳基环戊烯类环氧合酶-2抑制剂的3D-QSAR研究  

Three Dimensional Quantitative Structure Activity Relationship of 1,2-Diarylcyclopentenes Analogous Cyclooxygenase-2 Inhibitors

作　　者：杨国臣[1] 仝建波[2] 刘淑玲[2] 

机构地区：[1]山西大同大学化学与化工学院,山西大同037009 [2]陕西科技大学化学与化工学院,陕西西安710021

出　　处：《石油化工高等学校学报》2008年第3期32-37,共6页Journal of Petrochemical Universities

基　　金：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(BJ07-03BJ07-04)

摘　　要：采用三维全息原子场作用矢量(3D-HoVAIF)对26个1,2-二芳基环戊烯类环氧合酶-2抑制剂进行结构参数化表征并与其活性建立定量构效关系(QSAR)模型。运用偏最小二乘回归(PLS)建模,同时采用内部和外部双重验证的方法对所得模型稳定性进行分析和检验。所得模型的复相关系数(R2cum)、留一法(LOO)交互校验(CV)复相关系数(Q2cum)和外部样本校验复相关系数(Q2ext)分别为0.820,0.734和0.749。结果表明,3D-HoVAIF能较好地表征1,2-二芳基环戊烯类环氧合酶-2抑制剂分子结构信息,所建模型具有较好稳定性能和预测能力。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 Rcum^2 of 0. 820, Qcum^2 of 0. 734 and Qext^2 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.

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 

分 类 号：O641.12[理学—物理化学]