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为延续和完善此前蚊虫驱避化合物与引诱物之间的缔合作用。本文借助Gaussian、Ampac和Codessa软件研究了43个酰胺类蚊虫驱避化合物与蚊虫引诱物CO_2之间的双分子缔合作用及其对驱避活性产生的影响。结果表明驱避化合物与CO_2之间存在类似弱氢键的缔合作用,缔合能、缔合距离和缔合角度分别在(5~16.2)k J/mol、(2.8~3.0)?和(161~178)°之间;定量计算获得R~2为0.9032的最佳四参数定量构效关系模型,其中有2个参数来自双分子缔合体,说明双分子缔合作用会对驱避活性产生显著影响。
In order to continue and improve the mosquito repellent compound and attractant between the association. In this paper, the bimolecular association between 43 amide mosquitoes repellent compounds and CO 2, a mosquito attractant, was investigated by means of Gaussian, Ampac and Codessa software and their effects on repellent activity. The results show that there is a similar weak interaction between CO2 and repellent compounds. The association energy, association distance and association angle are in the range of (5-16.2) kJ / mol, (2.8-3.0) 161 ~ 178) °. The best four-parameter QSAR model with R ~ 2 of 0.9032 was obtained by quantitative calculation. Two of the parameters were from the bimolecular association, indicating that the bimolecular association would have an effect on the repellent activity Significantly affected.