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采用比较分子场分析法CoMFA研究地棘蛙素及其相关化合物的结构与活性关系,构建了三维构效关系模型,其相关参数q2(交叉验证相关系数)=0.526,r2(非交叉验证相关系数)=0.868,说明此模型具有良好的拟合能力和预报能力。依据模型,设计了8个地棘蛙素的类似物,并定量给出其预测活性值,证明模型可为设计高活性的烟碱乙酰胆碱受体激动剂提供理论依据。
The structure-activity relationship of spirobussin and its related compounds was studied by comparative molecular field analysis (CoMFA), and the three-dimensional structure-activity relationship model was constructed. The correlation coefficient q2 (cross validation coefficient) = 0.526, r2 ) = 0.868, indicating that this model has good fitting ability and forecasting ability. Based on the model, eight analogues of epibatidine were designed and their predicted activity values were given quantitatively, which proved that the model could provide a theoretical basis for the design of highly active nicotinic acetylcholine receptor agonists.