黄酮类化合物PIM-1激酶抑制活性的构效关系研究  

QSAR study of flavonoids inhibitors of the PIM-1 kinase

作　　者：温泉[1] 邬旸[1] 王遵尧[1] 于红霞[1] 刘红玲[1] 

机构地区：[1]南京大学环境学院,污染控制与资源化研究国家重点实验室,江苏南京210046

出　　处：《计算机与应用化学》2011年第6期671-674,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金重点基金资助项目(No20737001);国家自然科学基金面上基金资助项目(No20977047)

摘　　要：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 the novel QSAR model between the flavonoids inhibitors of the PIM-1 kinase and physicochemical properties,the optimized geometries of 17 flavonoids were carried out at the B3LYP/6-311G^（＊＊）level with Gaussian 03 program.To continue,the structural and thermodynamic parameters obtained from the optimized geometries were taken as theoretical descriptors to establish the QSAR model with SPSS 12.0 for Windows program,eventually,the related model predicting the activity of the PIM-1 kinase was obtained by the way of step-wise regression. The correlation coefficient（R^2）and q^2 of the best QSAR model are 0.934,0.890 respectively,which indicates the fact that the model is more stable, furthermore,the model is good at predicting the activity of the PIM-1 kinase.There are two parameters（polarizability（α）and q-）in this model and the polarizability（α）has the most significant impact on the PIM-1 kinase for flavonoids.

关 键 词：黄酮类化合物 PIM-1激酶 定量构效关系(QSAR) 密度泛函理论(DFT) 

分 类 号：R914[医药卫生—药物化学]