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为建立黄酮类化合物的PIM-1激酶抑制活性与其物化性质间的QSAR模型,本研究采用密度泛函理论(DFT)中的B3LYP方法,在6-311G~(**)基组上全优化计算17个作为PIM-1激酶抑制剂的黄酮类化合物结构参数,运用SPSS 12.0 for Windows程序,将这些量子化参数作为理论描述符,逐步回归得到预测黄酮类化合物PIM-1激酶活性的相关模型。该模型相关系数R~2为0.934,交叉验证相关系数q~2为0.890,说明所建模型具有良好的预测能力和较强的稳定性;所建模型包含2个参数(分子平均极化率(α),最负原子电荷(q~-)),其中分子极化率对该类化合物PIM-1激酶活性有最显著影响。
In order to establish a QSAR model of the interaction between the PIM-1 kinase inhibitory activity of flavonoids and their physico-chemical properties, the B3LYP method in density functional theory (DFT) was used to calculate the QSAR model on 6-311G ** basis sets 17 as the structural parameters of flavonoids as PIM-1 kinase inhibitors, using SPSS 12.0 for Windows program, using these quantization parameters as theoretical descriptors, and gradually regression to get the related model predicting the activity of flavonoid PIM-1 kinase. The correlation coefficient R ~ 2 of this model is 0.934, and the correlation coefficient q ~ 2 of cross validation is 0.890, which shows that the model has good predictive ability and strong stability. The model contains two parameters (average molecular polarizability α) and the most negative charge (q ~ -)). The molecular polarizability has the most significant influence on the PIM-1 kinase activity of these compounds.