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通过分子对接和三维定量构效关系(3D-QSAR)两种方法来确定两类马来酰胺类的糖原合成酶激酶-3β(GSK-3β)抑制剂的结合方式.首先,用分子对接确定抑制剂与GSK-3β的结合模式及其相互作用;然后用比较分子力场分析法(CoMFA)与比较分子相似性指数分析法(CoMSIA)对48个化合物做三维定量构效关系的分析.两种方法得出的交互验证回归系数分别为0.669(CoMFA)和0.683(CoMSIA),证明该模型具有很好的统计相关性,同时也说明该模型具有较高的预测能力.根据该模型提供的信息,设计出9个预测活性较好的分子.
The binding of glycogen synthase kinase-3β (GSK-3β) inhibitors of two types of maleamides was determined by molecular docking and three-dimensional quantitative structure-activity relationship (3D-QSAR) Inhibitor and GSK-3β binding mode and its interaction; then using comparative molecular force field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) 48 compounds three-dimensional quantitative structure-activity relationship analysis The cross validation coefficients obtained by this method are 0.669 (CoMFA) and 0.683 (CoMSIA), respectively, which proves that the model has a good statistical correlation and also shows that the model has a high predictive power. According to the information provided by the model , 9 molecules with better predicted activity were designed.