应用比较分子力场法对3-取代的4,6-二氯吲哚-2-甲酸类化合物进行3D-QSAR的研究

摘要

Ain and Method Comparative molecular field analysis (CoMFA), a three dimensional quantitative struc-ture-activity relationship (3D-QSAR) method was applied to a novel series of C-3 substituted 4,6-dichloroindole-2-carboxylic acids to study the relationship between their structure and the affinity for the glycine site of the NMDA receptor. Result The coefficients of cross-validation q2 and non cross-validation r2 for the model established by the study are 0.744 and 0.993, respectively, the value of variance ratio F is 261.343, and standard error estimate (SE) is 0.039. Conclusion These values indicate that the CoMFA model may have a good prediction for the activity of C-3 substituted 4, 6-dichloroin- dole-2-carboxylic acids. As a consequence, the predicted activity values of new designed compoumds supports our conclusion from the model.%目的研究一系列新的C-3取代的4,6-二氯吲哚-2-甲酸类化合物的结构和它们与NMDA受体甘氨酸位点亲和活性之间的关系.方法比较分子力场法(CoMFA)是一种三维定量构效关系(3D-QSAR)研究方法.结果所建立模型的交叉验证相关系数q2和非交叉验证相关系数r2分别为0.744和0.993,标准偏差E=0.039,F=261.343.结论所得到的模型对该类化合物的活性会有较好的预测,用此模型设计的新化合物的活性预测数值也符合我们得到的结论.