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林产化学与工业

林产化学与工业 ›› 2012, Vol. 32 ›› Issue (3): 1-8.

• 研究报告 •    下一篇

萜类臭虫(Cimex lectularius L.)驱避化合物的定量构效关系研究

宋杰1, 王宗德2, 韩招久3, 陈金珠1, 姜志宽3, 郑卫青1, 商士斌4   

  1. 1. 密西根大学 弗林特 化学与生物化学系 美国 弗林特 48502;2. 江西农业大学 林学院 江西 南昌 330045;3. 南京军区军事医学研究所 江苏 南京 210002;4. 中国林业科学研究院 林产化学工业研究所 江苏 南京 210042
  • 收稿日期:2011-12-13 修回日期:1900-01-01 出版日期:2012-06-30 发布日期:2012-06-30
  • 通讯作者: 王宗德,教授,博士,主要从事林产化工及昆虫行为信息素研究;E-mail:zongdewang@163.com.

A QSAR Study of the Repellency of some Terpenoids to the Bedbug Cimex lectularius L.

SONG Jie1, WANG Zong-de2, HAN Zhao-jiu3, CHEN Jin-zhu1, JIANG Zhi-kuan3, ZHENG Wei-qing1, SHANG Shi-bin4   

  1. 1. Department of Chemistry and Biochemistry, University of Michigan-Flint, Flint, MI 48502, USA;2. College of Forestry, Jiangxi Agricultural University, Nanchang 330045, China;3. Military Medical Institute of Nanjing Command, Nanjing 210002, China;4. Institute of Chemical Industry of Forest Products, CAF, Nanjing 210042, China
  • Received:2011-12-13 Revised:1900-01-01 Online:2012-06-30 Published:2012-06-30

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摘要： 测定了一系列六元环萜类化合物对臭虫(Cimex lectularius L.)的驱避活性,利用Codessa Pro程序计算了这些化合物的结构描述符,再利用Codessa Pro程序中的最优线性回归方法计算了驱避活性与这些化合物结构描述符之间的定量构效关系。所得到的最优定量构效关系计算模型的R2为0.924,模型所包含的4个参数分别是:FNSA3 fractional PNSA、Min n-n repulsion for bond H-C、YZ Shadow/YZ rectangle、Max electrophilic reactivity index for atom C。通过对模型的分析讨论了臭虫化学感受器与驱避剂之间可能存在的相互作用。

关键词: 定量构效关系, 萜类化合物, 臭虫, Cimex lectularius L., 最优线性回归

Abstract: The quantitative structure-activity relationship (QSAR) between the repellency against bedbug, Cimex lectularius L. (Hemiptera: Cimicidae) and the molecular structural descriptors of a series of terpenoid compounds with six-member-ring was correlated by best multilinear regression (BMLR) method. The descriptors and the multilinear regression were all calculated by Codessa Pro. The optimum multilinear model with R2 value of 0.924 and 4 descriptors, i.e. the fractional atomic charge weighted partial megative surface area (FNSA3) fractional the atomic charge weighted partial negative charge molecular surface area (PNSA), Min n-n repulsion for bond H-C, YZ Shadow/YZ rectangle and Max electrophilic reactivity index for atom C was validated and presented. The probable interaction between the chemoreceptor of bedbug and the repellent was also discussed according to the optimum model and its descriptors.

Key words: QSAR, terpenoid compound, bedbug, Cimex lectularius L., BMLR

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