Zhang Y P, Klopman G, Rosenkranz H S
Department of Environmental and Occupational Health, Graduate School of Public Health, University of Pittsburgh, Pennsylvania 15261.
Environ Mol Mutagen. 1993;21(1):100-15. doi: 10.1002/em.2850210114.
A data base consisting of 61 heterocyclic amines formed during food preparation and their des-amino 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).
一个由61种在食物制备过程中形成的杂环胺及其脱氨基类似物组成的数据库，使用CASE方法（一种结构活性关系专家系统）进行了构效分析。该程序确定了与诱变活性或无诱变活性相关的主要结构决定因素。被确定为有助于活性概率的结构以及与诱变效力相关的结构，对不在学习集中的分子具有高度预测性。主要结构决定因素、芳香族氨基部分以及量子力学计算表明，与该官能团相关的诱变效力源自它们对最低未占分子轨道（LUMO）能量的贡献。
