梁景华, 孙丛苇, 代志军, 杨黎, 袁哲明. 酰胺类驱蚊剂的非线性定量构效关系[J]. 农药学学报, 2014, 16(6): 644-650. DOI: 10.3969/j.issn.1008-7303.2014.06.03
    引用本文: 梁景华, 孙丛苇, 代志军, 杨黎, 袁哲明. 酰胺类驱蚊剂的非线性定量构效关系[J]. 农药学学报, 2014, 16(6): 644-650. DOI: 10.3969/j.issn.1008-7303.2014.06.03
    LIANG Jinghua, SUN Congwei, DAI Zhijun, YANG Li, YUAN Zheming. Nonlinear quantitative structure-activity relationship of amide mosquito repellent[J]. Chinese Journal of Pesticide Science, 2014, 16(6): 644-650. DOI: 10.3969/j.issn.1008-7303.2014.06.03
    Citation: LIANG Jinghua, SUN Congwei, DAI Zhijun, YANG Li, YUAN Zheming. Nonlinear quantitative structure-activity relationship of amide mosquito repellent[J]. Chinese Journal of Pesticide Science, 2014, 16(6): 644-650. DOI: 10.3969/j.issn.1008-7303.2014.06.03

    酰胺类驱蚊剂的非线性定量构效关系

    Nonlinear quantitative structure-activity relationship of amide mosquito repellent

    • 摘要: 驱蚊剂定量构效关系(QSAR)的研究对指导高效新驱蚊剂开发、阐明驱蚊剂的驱避机理有重要意义。以40种酰胺类化合物对埃及伊蚊Aedes aegypti的有效保护时间为驱避活性指标,借助PCLIENT(http://www.vcclab.org/lab/pclient/start.html)量子化学计算软件获得每个化合物的1 773个初始分子描述符,经二元矩阵重排过滤器、多轮末尾淘汰实施特征非线性筛选后,保留了8个 物化意义明确的分子描述符,以支持向量回归SVR建立了高精度的非线性QSAR模型,F=8 465,R2=0.999 6。SVR可解释性体系分析结果表明,保留分子描述符对酰胺类驱蚊剂的驱避活性的非线性关系明显。其中,拓扑极性分子表面积TPSA(Tot)对驱避活性影响最为重要,其值越小,活性越高;负电性对驱避活性有较大影响,其值越大,驱避活性越高。

       

      Abstract: Quantitative structure-activity relationship (QSAR) model of mosquito repellent plays an important role in the synthesis of new mosquito repellent and interpretation on the mechanism of repellent. In this study, 40 amides were evaluated and effective protection time was used as the indicator of their activities in Aedes aegypti. For each compound, 1 773 molecular descriptors were obtained using PCLIENT(http://www.vcclab.org/lab/pclient/start.html). Finally, 8 descriptors were obtained after screening using binary matrix shuffling filter (BMSF) and worst descriptor elimination multi-round (WDEM). High-precision nonlinear QSAR model (F=8 465,R2=0.999 6) was built based on Support Vector Regression (SVR). SVR interpretability system analysis showed that there was an obvious nonlinear relationship between retained molecular descriptors and the activity of amide mosquito repellent. Topological polar molecular surface area (TPSA (Tot))was the most important molecular descriptors for mosquito repellent, the smaller the value,the higher the activity. Electronegativity significantly influenced repellent activity, the strength of its value,the higher the activity.

       

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