摘要
基于杂环芳胺在生物体内的代谢特征 ,对 19种杂环芳胺类致突变化合物进行了半经验分子轨道法理论计算 ,求得了该类化合物的结构与致突变活性相关关系 .结果表明 ,杂环上氨基经羟基化后形成亲电活性中心的难易程度以及活性中心的稳定性等因素决定其致突性 ,计算预测值与实验结果相吻合 ,19种杂环芳胺的致突性实验值与PM 3计算结果之间存在非常显著的相关性 ,其相关系数r =0 .919,F =19.0 >F 0 .0 1 .
Semi-empirical molecular orbital calculations were performed on nineteen heterocyclic aromatic amines (HCAs).The model based on the metabolism of HCAs rationally elucidated the relationship between structure and mutagenicity.The easiness of the formation of electrophilic center on the amino group,together with its stability ,is essential to the mutagenicities.The calculated results were in good agreement with experiment.The correlation coefficient of mutagenicities for 19 HCAs and their PM3 calculated results is 0.919,with F=19.0>F ** 0.01 .
出处
《分子科学学报》
CAS
CSCD
2002年第2期63-67,共5页
Journal of Molecular Science
基金
国家自然科学基金资助项目 ( 2 0 0 4 2 0 0 1)
教育部博士后专项基金资助项目
