摘要
研究蝶啶类化合物对PI3Kγ抑制作用的三维定量构效关系。采用CoMFA(比较分子场)方法进行研究,建立CoMFA模型。交叉验证系数q2=0.727,相关系数r2=0.986,F=89.685,标准偏差SD=0.22。结论:蝶啶类PI3Kγ抑制剂CoMFA模型具有较好的预测能力;本实验研究的三维定量构效关系,对此类抑制剂的研制和开发起到重要作用。
In this paper, the three-dimen~,~ional quantitative structure-activity relationship of the inhibition effect of Pteridine compounds on PI3K ~/is studied, and the comparative molecular field analysis （CoMFA） model is established using CoMFA method. The cross-validation coefficient q2=0.727, the correlation coefficient r2=0.986, F=89.685, and the standard deviation SD=0.22. The resuhs show that the CoMFA model of Pteridine PI3K ~/inhibitor has good prediction ability, and the three-dimensional quantitative structure-activity relationship plays an important role in the research and development of this kind of inhibitor.
基金
佳木斯大学校级研究项目(Dz2011-018)
