We have modeled antioxidant activities of hydroxybenzalacetones against lipid peroxidation induced by t-butyl hydroperoxide (pC1), gamma-irradiation (pC2) and also their 1,1-diphenyl-2-picryl hydrazyl (DPPH) free radical scavenging activity (pC3) using quantitative structure-activity relationship technique. The quantitative structure-activity relationship models were developed using different statistical methods like stepwise multiple linear regression, genetic function approximation and genetic partial least squares with descriptors of different categories (quantum chemical, physicochemical, spatial and substituent constants). The models were validated by internal validation and randomization techniques. The model predictivity was judged on the basis of their cross-validated squared correlation coefficient (Q2) and modified r2 (r m 2) values. The best models for the two responses, pC1 and pC2, were obtained by genetic partial least squares technique while the best model for the third response, pC3, was obtained by genetic function approximation technique. The developed models suggest that the distribution of charges on the phenolic nucleus and the phenolic oxygen as well as the charged surface areas of the molecules together with the geometry and orientation of the substituents significantly influence all the three types of responses (pC1, pC2 and pC3). The developed models may be used to design hydroxybenzalacetones with better antioxidant activities.

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使用量子化学，物理化学和空间描述符对羟基苯扎丙酮的抗氧化活性进行定量构效关系建模。

我们已经模拟了羟基苯扎丙酮对由叔丁基过氧化氢（pC1），γ-辐照（pC2）诱导的脂质过氧化的抗氧化活性，以及​​它们的1,1-二苯基-2-吡啶二酰肼基（DPPH）自由基清除活性（pC3）定量构效关系技术。使用不同的统计方法，如逐步多元线性回归，遗传函数逼近和具有不同类别（量子化学，物理化学，空间常数和取代基常数）的遗传偏最小二乘法，开发了定量的构效关系模型。通过内部验证和随机化技术验证了模型。根据模型的交叉验证平方相关系数（Q2）和修改的r2（rm 2）值来判断模型的可预测性。通过遗传偏最小二乘技术获得了两种响应的最佳模型pC1和pC2，而通过遗传函数逼近技术获得了第三种响应的最佳模型pC3。发达的模型表明，酚核和酚氧上的电荷分布以及分子的带电表面积以及取代基的几何形状和取向会显着影响所有三种类型的响应（pC1，pC2和pC3 ）。所开发的模型可用于设计具有更好的抗氧化活性的羟基苯甲丙酮。发达的模型表明，酚核和酚氧上的电荷分布以及分子的带电表面积以及取代基的几何形状和取向会显着影响所有三种类型的响应（pC1，pC2和pC3 ）。所开发的模型可用于设计具有更好的抗氧化活性的羟基苯甲丙酮。发达的模型表明，酚核和酚氧上的电荷分布以及分子的带电表面积以及取代基的几何形状和取向会显着影响所有三种类型的响应（pC1，pC2和pC3 ）。所开发的模型可用于设计具有更好的抗氧化活性的羟基苯甲丙酮。