Structural basis of the mutagenicity of heterocyclic amines formed during the cooking processes.
Structural basis of the mutagenicity of heterocyclic amines formed during the cooking processes.
复制标题
烹饪过程中形成的杂环胺致突变性的结构基础。
DOI：
10.1002/em.2850210114
复制
发表时间：
1993
影响因子：
2.8
通讯作者：
Rosenkranz,HS
中科院分区：
文献类型：
--
作者：
Zhang,YP;Klopman,G;Rosenkranz,HS
由食品制备过程中形成的61种杂环胺及其脱氨基类似物组成的数据库使用CASE方法（一种结构活性相关专家系统）进行结构活性分析。该计划确定了与致突变活性或缺乏致突变活性相关的主要结构决定因素。被鉴定为有助于活性概率的结构以及与致突变效力相关的结构高度预测了不在学习集中的分子。主要的结构决定因素，芳香族氨基部分，和量子力学计算表明，与此功能性相关的诱变效力来自于它们对最低轨道分子轨道（LUMO）能量的贡献。© 1993 Wiley利斯公司
A data base consisting of 61 heterocyclic amines formed during food preparation and their desamino analogs were subjected to structure‐activity analysis using the CASE method, a structural activity relational expert system. The program identified the major structural determinants associated with mutagenic activity or lack thereof. The structures identified as contributing to the probability of activity as well as those associated with mutagenic potency were highly predictive of molecules not in the learning set. The major structural determinant, the aromatic amino moiety, and quantum mechanical calculations revealed that the mutagenic potency associated with this functionality derived from their contribution to the energy of the Lowest Unoccupied Molecular Orbital (LUMO.) © 1993 Wiley‐Liss, Inc.