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Halogenated hydrocarbon epoxides: some predictive methods for carcinogenic activity based on electronic mechanisms. 卤代烃环氧化物:基于电子机制的致癌活性预测方法。
Pub Date : 1987-01-01
P Politzer, J S Murray

We summarize some of our computational studies (involving an ab initio self-consistent-field molecular orbital procedure) of the reactive properties of halogenated hydrocarbon epoxides. Two of the factors that are believed to determine the carcinogenicities of halogenated olefins and their metabolically produced epoxides are discussed in detail. These are the epoxide's tendency toward oxygen protonation, and its subsequent reactivity. The first of these provides a means for identifying suspect carcinogens, on the basis of our earlier observation that epoxide carcinogenicities are associated with relatively strong negative electrostatic potentials near the oxygens (the protonation sites). With regard to the epoxide's reactivity, optimum carcinogenicity appears to require that this be at an intermediate level. We have investigated the feasibility of using calculated C-O bond orders as measures of reactivity, with encouraging initial results, which suggest that this reactivity requirement may provide a means for ranking the activities of carcinogens.

我们总结了一些关于卤代烃环氧化物反应性质的计算研究(涉及从头算自一致场分子轨道程序)。本文详细讨论了被认为决定卤代烯烃及其代谢产生的环氧化物致癌性的两个因素。这些是环氧化物向氧质子化的趋势,以及它随后的反应性。其中第一个提供了一种识别可疑致癌物的方法,根据我们先前的观察,环氧化物致癌性与氧(质子化位点)附近相对较强的负静电电位有关。关于环氧化物的反应性,最佳的致癌性似乎要求它处于中间水平。我们已经研究了使用计算的C-O键顺序作为反应性度量的可行性,初步结果令人鼓舞,这表明这种反应性要求可能为致癌物质的活性排序提供了一种方法。
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引用次数: 0
A computer automated study of the structure-mutagenicity relationships of non-fused-ring nitroarenes and related compounds. 非融合环硝基芳烃及其相关化合物的结构-致突变性关系的计算机自动研究。
Pub Date : 1987-01-01
G Klopman, A N Kalos, H S Rosenkranz

A quantitative structure-activity analysis of the mutagenicity of non-fused-ring nitroaromatic compounds is reported. The analysis is performed on the basis of substructural fragment descriptors according to a recently developed methodology acronymed CASE (computer automated structure evaluation). The compounds of the data base were reclassified as mutagens or nonmutagens n the basis of probabilistic considerations. The mutagenic potencies of these agents were calculated through a multivariate regression analysis using fragments as descriptors. A good correlation with experimental values is obtained.

本文报道了非融合环硝基芳香族化合物致突变性的定量构效分析。分析是根据最近开发的一种缩写为CASE(计算机自动结构评估)的方法,在子结构碎片描述符的基础上进行的。基于概率考虑,将数据库中的化合物重新分类为诱变剂或非诱变剂。这些药物的诱变效力通过多变量回归分析计算,以片段为描述符。与实验值有很好的相关性。
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引用次数: 0
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Molecular toxicology
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