精油对人类头虱(Pediculus humanus capitis)的定量结构-杀虫活性。

IF 2.3 3区 环境科学与生态学 Q3 CHEMISTRY, MULTIDISCIPLINARY
P R Duchowicz, D O Bennardi, S E Fioressi, D E Bacelo
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引用次数: 0

摘要

为了寻找替代合成杀虫剂的天然无毒产品,我们通过定量结构-活性关系(QSAR)理论预测了 35 种精油对人类头虱(Pediculus humanus capitis)的熏蒸和驱避活性。重量百分比大于 1%的精油成分数量从 1 到 15 不等,整个数据集中包含多达 213 种结构不同的化合物。用于描述这些复杂混合物特征的 27976 个结构描述符是通过各成分的非构型描述符的线性组合计算得出的。这种方法被认为非常简单,足以评估每种成分的组成变化对所研究生物活性的影响。通过 "替换法"(Replacement Method)变量子集选择方法找到的最佳线性回归模型,被应用于预测之前研究中未知属性数据的 13 种精油。结果表明,本文所采用的简单方法可用于预测精油等复杂混合物的相关特性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Quantitative structure-insecticidal activity of essential oils on the human head louse (Pediculus humanus capitis).

In the search for natural and non-toxic products alternatives to synthetic pesticides, the fumigant and repellent activities of 35 essential oils are predicted in the human head louse (Pediculus humanus capitis) through the Quantitative Structure-Activity Relationships (QSAR) theory. The number of constituents of essential oils with weight percentage composition greater than 1% varies from 1 to 15, encompassing up to 213 structurally diverse compounds in the entire dataset. The 27,976 structural descriptors used to characterizing these complex mixtures are calculated as linear combinations of non-conformational descriptors for the components. This approach is considered simple enough to evaluate the effects that changes in the composition of each component could have on the studied bioactivities. The best linear regression models found, obtained through the Replacement Method variable subset selection method, are applied to predict 13 essential oils from a previous study with unknown property data. The results show that the simple methodology applied here could be useful for predicting properties of interest in complex mixtures such as essential oils.

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来源期刊
CiteScore
5.20
自引率
20.00%
发文量
78
审稿时长
>24 weeks
期刊介绍: SAR and QSAR in Environmental Research is an international journal welcoming papers on the fundamental and practical aspects of the structure-activity and structure-property relationships in the fields of environmental science, agrochemistry, toxicology, pharmacology and applied chemistry. A unique aspect of the journal is the focus on emerging techniques for the building of SAR and QSAR models in these widely varying fields. The scope of the journal includes, but is not limited to, the topics of topological and physicochemical descriptors, mathematical, statistical and graphical methods for data analysis, computer methods and programs, original applications and comparative studies. In addition to primary scientific papers, the journal contains reviews of books and software and news of conferences. Special issues on topics of current and widespread interest to the SAR and QSAR community will be published from time to time.
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