Abstract:

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.

Key words: Three-dimensionalholographicvectorofatomicinteractionfield (3D-HoVAIF) , 1,2-Diarylcyclopentenes
analogouscyclooxygenase-2(COX-2)inhibitors Quantit, ativestructure-activityrelationship

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(R2 cum )、留一法(LOO)交互校验
(CV)复相关系数(Q2 cum)和外部样本校验复相关系数(Q2 ext)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。

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