硝基苯对Escherichia coli和Bacillus subtilis生长抑制的构效分析

Quantitative structure-activity relationships for toxicity ofnitrobenzenes toescherichia coli andbacillus subtilis

以大肠杆菌和枯草芽孢杆菌为毒性测试生物,测定了硝基化合物对两种细菌种群的半数生长抑制浓度值(EC50值),并对其进行定量结构活性相关性(QSARs)研究,分别获得多重线性回归方程,大肠杆菌:-lgEC50=1.575+0.522lgP+0.332I+0.341∑σ-,n=27,r=0.907,r2=0.822,s=0.194,f=35.4;枯草芽孢杆菌:-lgEC50=0.744lgP+0.276I+0.2301Ka+0.179ELUMO-0.928,n=26,r=0.964,r2=0.928,s=0.113,f=68.1.应用所建的QSARs模式,预测结构相似的硝基芳烃化合物的EC50值,并探讨了毒性作用机制.

TheEC_(50)(50% inhibitory growth concentration) values of nitrobenzenes were determined for population growth endpoint ofescherichia coli andbacillus subtilis. Quantitative structure activity relationships (QSARs) were developed with negative logarithm of EC_(50)((-lgEC_(50))) in mole liter, as the dependent variable and six molecular descriptors lg P, ()~1X~Ⅴ, I, ()~1K_a, (∑σ^-) and(E_(LUMO)) as the independent variables. By means of multiple linear regression analysis, two equations were obtained, Escherichia coli: -lg EC_(50)=1.575+0.522lg P+0.332I+0.341∑σ^- , (n=27,) r=0.907, (r^2=0.822,) s=0.194, f=35.4. Bacillus subtilis: -lgEC_(50)=0.744lg P+0.276I+0.230~1K_a+0.179E_(LUMO)-0.928, n=26, (r=0.964,) r^2=0.928, s=0.113, f=68.1.The equations were used to estimate (EC_(50)) for seven analogues and some toxicity mechanism was also discussed.