Imamura A, Tani S, Taketoshi M, Danzuka T
Jpn J Cancer Res. 1985 Oct;76(10):937-45.
The dose-response curves of benzidine derivatives calculated from Ames test data were analyzed by combining the least-squares method with cluster analysis. The calculations of the electronic structures of various benzidine derivatives have at the same time been performed by using the CNDO/2 method. The cluster analysis was carried out on various parameters concerning the electronic structure, such as total electron density, frontier electron density, the energy level of HOMO (highest occupied molecular orbital), and so on. It was found that the total electron density on the nitrogen atom gives a similar pattern of classification to that for mutagenic compounds in cluster analysis. In other words, it may be inferred that the nitrogen atoms of the benzidine derivatives play an important role in the metabolic activation of the compounds. Consequently, cluster analysis with a parameter of electronic structure should be a useful initial screening procedure for various analogous mutagenic compounds as well as carcinogenic compounds.
通过将最小二乘法与聚类分析相结合，对从艾姆斯试验数据计算得到的联苯胺衍生物的剂量反应曲线进行了分析。同时，使用CNDO/2方法对各种联苯胺衍生物的电子结构进行了计算。对与电子结构相关的各种参数进行了聚类分析，如总电子密度、前沿电子密度、最高占据分子轨道（HOMO）的能级等。结果发现，在聚类分析中，氮原子上的总电子密度给出了与诱变化合物相似的分类模式。换句话说，可以推断联苯胺衍生物的氮原子在化合物的代谢活化中起重要作用。因此，以电子结构参数进行的聚类分析对于各种类似的诱变化合物以及致癌化合物来说应该是一种有用的初步筛选程序。
