3-哌啶甲酸和四氢烟酸的4,4-二芳基-3-丁烯衍生物的三维定量构效关系(比较分子力场分析)研究(英文)  

3D-QSAR study on 4,4-diaryl-3-butenyl derivatives of nipecotic acid and guvacine with comparative molecular field analysis

作　　者：郑剑斌 闻韧 罗小民[2] 蒋华良[2] 

机构地区：[1]复旦大学药学院药物化学教研室,上海200032 [2]中国科学院上海药物研究所,上海201203

出　　处：《中国药物化学杂志》2004年第4期197-201,208,共6页Chinese Journal of Medicinal Chemistry

基　　金：NationalNaturalScienceFoundationofChina (2 9872 0 2 9) ;internationalcooperation project(2 0 0 10 14 0 4 17)

摘　　要：目的研究 3 哌啶甲酸和四氢烟酸的 4 ,4 二芳基 3 丁烯衍生物结构和对γ 氨基丁酸摄取抑制活性之间的关系。方法使用三维定量构效关系 (3D QSAR)———比较分子场分析 (CoMFA)方法进行构效关系研究。结果交叉验证系数q2和非交叉验证系数r2 分别为 0 72 6和 0 986 ,方差比F为 117 5 6 2 ,标准估计误差 (SEE)为 0 0 6 2。结论这些数值表明所得的CoMFA模型有实际意义 ,并且对 3 哌啶甲酸和四氢烟酸的 4 ,4 二芳基 3 丁烯衍生物抑制活性具有较好的预测能力。Aim To study the relationship between the structures of a series of 4,4-diaryl-3-butenyl derivatives of nipecotic acid and guvacine and their inhibition activity of the γ -aminobutyric acid(GABA)uptake.Method Comparative molecular field analysis(CoMFA),a three dimensional quantitative structure-activity relationship(3D-QSAR)method was applied to the study.Results and Conclusion The coefficient of cross-validation q 2 and non cross-validation r 2 for the model established by the study are 0.726 and 0.986 respectively,the value of the variance ratio F is 117.562 and the standard error estimate(SEE)is 0.062.These values indicate that the CoMFA model derived is significant and might have a good prediction for the inhibition activity of 4,4-diaryl-3-butenyl derivatives of nipecotic acid and guvacine compounds.

关 键 词：药物化学 三维定量构效关系 比较分子场分析 3-哌啶甲酸衍生物 四氢烟酸衍生物 GABA摄取抑制剂 

分 类 号：R914[医药卫生—药物化学]