苯乙基噻唑硫脲衍生物抗艾滋病药物3D-QSAR研究  

Studies of the quantitative structure activity relationship for phenylethylthiazolylthiourea of anti-HIV drug using new three-dimensional structure descriptors

作　　者：仝建波[1,2] 王平[1,2] 车挺[1,2] 程芳玲[1,2] 杨军胜[1,2] 

机构地区：[1]陕西科技大学化学与化工学院,西安710021 [2]陕西科技大学教育部轻化工助剂化学与技术重点实验室,西安710021

出　　处：《原子与分子物理学报》2012年第6期960-964,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(21275094);陕西省科技厅科技计划项目(2011K07-13);陕西省教育厅专项科研计划(12JK0629;11JK0602);咸阳市科技计划项目(2011K09-09);榆林市科技计划项目;陕西科技大学研究生创新基金

摘　　要：采用三维全息原子场作用矢量(3D-HoVAIF)对61个苯乙基噻唑硫脲衍生物类抗艾滋病药物进行定量构效关系(QSAR)研究.运用偏最小二乘回归(partial 1east square regression,PLS)建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行了深入分析和检验.PLS建模的复相关系数(R_(cum))、留一法交互校验复相关系数(Q_(CV))和外部样本校验复相关系数(Q_(ext))分别为0.907、0.878、0.913.结果表明,3D-HoVAIF能较好表征苯乙基噻唑硫脲衍生物抗艾滋病药物分子结构信息,因而能建立具有良好稳定性和预测能力的QSAR模型,为抗艾滋病药物的研发提供一定的理论基础.A newly developed three-dimensional holographic vector of atomic interaction field （3D-HoV-AIF） was used to describe the chemical structures of 61 anti-HIV drugs as phenylethylthiazolylthiourea derivatives. Here one quantitative structure activity relationship （QSAR） model was built by partial least square regression （PLS）. The estimation stability and generalization ability of the model were strictly analyzed by both internal and external validations. The correlation coefficient of established PLS model （Rcum）, leave-one-out cross-validation （Qcv）, predicted values versus experimental ones of exter- nal samples （Qext） were 0. 907, 0. 878, 0. 013, respectively. The results indicated that QSAR model had both favorable estimation stability and good prediction capabilities. Satisfactory results showed that 3D- HoVAIF can preferably express information related to biological activity of phenylethylthiazolylthiourea derivatives.

关 键 词：三维全息原子场作用矢量 抗艾滋病药物 定量构效关系 

分 类 号：O641[理学—物理化学]