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运用比较分子力场分析方法(CoMFA),以DNA依赖蛋白激酶(DNA-PK)抑制剂分子为研究对象,建立1组对DNA依赖蛋白激酶有抑制活性化合物的三维定量构效关系(3D-QSAR)模型,探索其活性数据和三维结构参数的关系,所建最佳模型交叉验证相关系数q~2=0.670,非交叉验证相关系数R~2=0.993,标准偏差SD=0.053,说明该模型预测能力较好。根据CoMFA模型的三维等势图可知,小体积、电负性大的取代基团,能提高该类化合物的活性,为新型DNA-PK抑制剂分子的设计提供了理论依据。
A set of 3-dimensional QSAR (3D-QSAR) compounds with inhibitory activity on DNA-dependent protein kinases was established by using comparative molecular force field analysis (CoMFA) and DNA-PK inhibitor molecules. ) Model, the relationship between the activity data and the three-dimensional structural parameters was explored. The best cross-validation correlation coefficient q ~ 2 = 0.670, the non-cross validation correlation coefficient R ~ 2 = 0.993 and the standard deviation SD = 0.053. Good ability. According to the three-dimensional equipotential curve of CoMFA model, we can see that the substitution of small size and large electronegativity can improve the activity of these compounds and provide a theoretical basis for the design of novel DNA-PK inhibitor molecules.