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采用软件Catalyst的Hip Hop、Hypo Gen方法和Sybyl 6.5的Co MSIA方法,对作用于钠离子通道位点2的一些类似物进行三维药效团模型和三维定量构效关系研究。计算结果表明,构建的药效团模型相关系数为0.946727,Co MSIA模型的交叉验证相关系数(CV_r2)为0.739,方程的相关系数r2为0.981,两者均得到了较佳的预测模型。这些模型可用于对该作用位点的化合物进行作用机理探讨和活性评价,为进一步设计新农药和合成高效低毒的钠离子通道开放剂提供一些理论依据。
Three-dimensional pharmacophore model and three-dimensional quantitative structure-activity relationship of some analogues acting on the site 2 of sodium ion channel were studied by the software Hip Hop of Catalyst, Hypo Gen method and Co MSIA method of Sybyl 6.5. The calculated results show that the correlation coefficient of the established pharmacophore model is 0.946727, the cross validation coefficient of the Co MSIA model is 0.739, and the correlation coefficient of the equation is 0.981, both of which have better prediction models. These models can be used to explore the mechanism of action and activity evaluation of compounds at this site of action and provide some theoretical basis for further design of new pesticides and synthesis of high efficiency and low toxicity sodium channel openers.