摘要
研究苯并咪唑类化合物对PI3Kδ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。结果:交叉验证系数q2=0.702,相关系数r2=0.981,F=104.661,标准偏差SD=0.211。结论:苯并咪唑类PI3Kδ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,对开发和研制此类抑制剂能够起到重要的指导作用。
Objective： In this work we investigate the three - dimensional quantitative structrure - activity releatonship of the inhibition of PI3Kδ with peteridines and its derivatives. Method： Comparative molecular field analysis （CoMFA） is established for this study. Re- suhs：The squared cross -validation correlation coefficients （q2） is equal to 0.702, r2 = 0.981, F = 104.661, standard deviation value is 0. 211. Conclusion： Benzene and imidazoles PI3K delta inhibitors CoMFA model has good prediction ability, the experiment research of the three - dimensional quantitative structure - activity relationship, the research and development of such inhibitors play an important role.
