抗癌药物α,β不饱和羰基化合物3D-QSAR研究

3D-QSAR study of anticancer drugs α,β-unsaturated carbonyl-based compounds

摘要:

摘 要：采用CoMFA和CoMSIA方法对31个α,β不饱和羰基化合物进行了三维定量构效关系研究，所得的模型都具有良好统计学意义。CoMFA:q2=0.687,R2=0.956,N=9,SEE=0.090;CoMSIA:q2=0.756,R2=0.954,N=9,SEE=0.093。通过三维等值图分析其影响抑制剂分子的活性因素，并设计出了新的活性较高抑制性分子。

Abstract:

Abstract: The three-dimensional quantitative structure-activity relationship of 31 α,β-unsaturated carbonyl-based compounds was studied by CoMFA and CoMSIA methods. The models obtained were statistically significant. CoMFA:q2=0.687, R2=0.956, N=9, SEE=0.090, CoMSIA:q2=0.756, R2=0.954, N=9, SEE=0.093. Three dimensional maps were used to analyze the factors affecting the activity of inhibitor molecules, and a novel high activity inhibitory molecule was designed.