CAJ | 학술논문

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0.726和0.986,方差比F为117.562,标准估计误差(SEE)为0.062.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.
목적연구3-고정갑산화사경연산적4,4-이방기-3-정희연생물결구화대γ-안기정산섭취억제활성지간적관계.방법사용삼유정량구효관계(3D-QSAR)--비교분자장분석(CoMFA)방법진행구효관계연구.결과교차험증계수q2화비교차험증계수r2분별위0.726화0.986,방차비F위117.562,표준고계오차(SEE)위0.062.결론저사수치표명소득적CoMFA모형유실제의의,병차대3-고정갑산화사경연산적4,4-이방기-3-정희연생물억제활성구유교호적예측능력.
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 q2 and non cross-validation r2 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.