Ames试验与QSAR模型结合对芳香胺致癌活性的预测作用  

Predictive role of Ames test coupling with QSAR in carcinogenicity prediction of aromatic amines

作　　者：袁金涛[1,2] 浦跃朴[1,2] 尹立红[1,2] 

机构地区：[1]东南大学教育部环境医学工程重点实验室,南京210009 [2]东南大学公共卫生学院,南京210009

出　　处：《东南大学学报（自然科学版）》2013年第6期1274-1279,共6页Journal of Southeast University：Natural Science Edition

基　　金：国家自然科学基金资助项目(81273122);江苏省普通高校研究生科研创新计划资助项目(CXZZ12_0123)

摘　　要：为探索Ames试验结果对预测芳香胺致癌活性的作用,采用芳香胺结构描述符或描述符与Ames结果相结合的方法建立了多个线性判别模型,对113个芳香胺的致癌性进行预测,并对各模型预测性能进行了比较.描述符与Ames结果相结合的方法分2种进行,一种是将Ames结果作为模型的描述符,另一种是先根据Ames结果将化合物分为两类,再建立模型.通过比较发现,基于2种方法建立的模型对113个芳香胺的致癌性预测正确率均为80.5%,略高于仅用结构描述符得到的模型的预测准确率77.0%,但预测正确率差异不具统计学意义.仅采用结构描述符的构效关系模型具有较满意结果;将Ames结果与QSAR模型相结合并不能显著提高芳香胺致癌性预测模型的预测性能.To explore the role of Ames test results in carcinogenicity prediction of aromatic amines, the carcinogenicity of 113 aromatic amines were predicted by several linear discriminant analysis models with structure descriptors or Ames results coupled with structure descriptors.And the predic-tive abilities of these different models were compared.The methods of combing Ames results with structure descriptors were carried out in two ways.One was that Ames results performed as descrip-tors of models;the other was that models were constructed after compounds were classified into two according to the Ames results.The comparison results show that the accuracies of the two models were both 80.5%,slightly higher than that of the model obtained only with structure descriptors （77.0%）.But the accuracy difference of these methods is not statistically significant.The quantita-tive structure-activity relationship （QSAR）model obtained only with structure descriptors exhibits satisfactory results.Combining Ames results with the QSAR model cannot significantly improve the prediction ability of the carcinogenicity prediction model of aromatic amine.

关 键 词：芳香胺 致癌性预测 线性判别 AMES 构效关系 

分 类 号：R114[医药卫生—卫生毒理学]