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

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.%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.