鲤鱼组织ATPase活性抑制和构效分析

Studies on Inhibition of Enzymic Activity on ATPase of Carp Tissues and QSARs

在离体实验条件下测定了２０种硝基芳烃化合物对鲤鱼鳃和肾的ＡＴＰａｓｅ活性的半抑制浓度ｃＩ５０值．以辛醇－水分配系数ｌｇＰ、一阶价分子连接性指数１ＸⅤ、指示变量Ｉ、分子分支指数１Ｋａ、取代基常数总和∑σ－和分子最低空轨道能ＥＬＵＭＯ为参数，依据２０种硝基芳烃化合物对鲤鱼鳃和肾的ＡＴＰａｓｅ活性的半抑制浓度－ｌｇｃＩ５０值，进行构效分析，建立了２０种硝基芳烃化合物的ＱＳＡＲ方程．结果表明，∑σ－、Ｉ、ＥＬＵＭＯ３个参数与硝基芳烃对鲤鱼组织ＡＴＰａｓｅ毒性密切相关，并预测和探讨了毒性作用机制．

c I50 values of 20 nitroaromatic compounds to the enzymatic activity of ATPase of carp gill and kidney were measured in vitro . The quantitative structure activity relationship (QSAR) studies were carried out with the -lg c I50 values of 20 nitroaromatic compounds to the enzymatic activity of ATPase of carp gill and kidney using the octanol/water partition coefficients lg P , the first order valence molecular connectivity index 1X Ⅴ, the indicator variable I , the molecular shape index 1 K a, the sum of substituent constant ∑ σ -, and the energy of the lowest unoccupied orbital E LUMO as variables. The results showed that the ∑ σ -, I and E LUMO were closely correlated with toxicity of nitroaromatic compounds to ATPase of carp tissues, and yield satisfactory QSARs equation. Some toxicity mechanisms by nitroaromatics are also disscussed in this paper.