【摘要】 利用比较分子力场分析法(CoMFA),以5,6-二氢-(9H)-吡唑[3,4-c]-1,2,4-三唑[4,3-a]吡啶类抑制剂为研究对象,建立一组对嗜酸性粒细胞磷酸二酯酶有抑制活性的化合物及其三维定量构效关系(3D-QSAR)模型,探索化合物活性数据和三维结构参数之间的关系。模型的交叉验证相关系数q~2=0.565,非交叉验证相关系数r~2=0.867,标准偏差SE=0.362,F= 49.782,立体场和静电场的贡献值分别为72.7%和27.3%。该模型的预测能力较好,能够增大取代基体积和降低取代基电负性,可以提高该类化合物的活性。更多还原

【Abstract】 To study the relationship between the bioactivity and structure parameters of a series of 5,6-dihydro-(9 H)-pyrazolo[3,4-c]- 1,2,4-triazolo[4,3-a]pyridine inhibitors,a 3D-QSAR model was established by using comparative molecular field analysis(CoMFA) method.The method showed that the cross-validated coefficient q~2 was 0.565,the non-cross-validated r~2 was 0.867,the standard deviation was O.362 and F was 49.782,the contributions of steric and electrostatic fields to bioactivity were 72.7%and 27.3%respectively. The model has a good predictive ability and when increased the bulk of substituent or reduced the negative charge of substituent can increase the bioactivity.更多还原