最低未占分子轨道能量和疏水性作为鼠伤寒沙门氏菌中硝基芳香族化合物致突变性的决定因素。
LUMO energies and hydrophobicity as determinants of mutagenicity by nitroaromatic compounds in Salmonella typhimurium.
作者信息
Lopez de Compadre R L, Debnath A K, Shusterman A J, Hansch C
机构信息
Department of Chemistry, Pomona College, Claremont, California 91711.
出版信息
Environ Mol Mutagen. 1990;15(1):44-55. doi: 10.1002/em.2850150107.
Quantitative structure-activity relationships have been derived for the mutagenic activity of 47 nitroaromatic compounds acting on Salmonella typhimurium (TA100) and 66 acting on TA98. The mutagenicity is linearly dependent on the energy of the lowest occupied molecular orbital and bilinearly dependent on the hydrophobicity (octanol/water log P) of the mutagens. The mechanism of action is considered in the light of these findings.
已经推导了47种作用于鼠伤寒沙门氏菌（TA100）的硝基芳香族化合物和66种作用于TA98的硝基芳香族化合物的诱变活性的定量构效关系。诱变性与最低未占分子轨道的能量呈线性相关，与诱变剂的疏水性（正辛醇/水log P）呈双线性相关。根据这些发现对作用机制进行了探讨。
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