Rocher A, Marchand-Geneste N
CNRS UMR 5255 ISM-LPTC, Universite Bordeaux 1, Talence Cedex, France.
SAR QSAR Environ Res. 2008 Apr-Jun;19(3-4):245-61. doi: 10.1080/10629360802083731.
Five homology models for honeybee (Apis mellifera) nicotinic acetylcholine receptor (nAChR) alpha1/beta1, alpha3/beta2, alpha4/beta2, alpha6/beta2 and alpha9/alpha9 subtypes were built from the Torpedo marmorata nAChR X-ray structure. Then, imidacloprid, fipronil and their metabolites were docked into the ligand binding domain (LBD) of these receptors and the corresponding scoring functions were calculated. The binding modes of the docked compounds were carefully analysed. Finally, multivariate analyses were used for deriving structure-activity relationships based on hydrogen bond number and scoring functions between the insecticides and the nAChR models.
基于电鳐（Torpedo marmorata）烟碱型乙酰胆碱受体（nAChR）的X射线结构，构建了蜜蜂（Apis mellifera）烟碱型乙酰胆碱受体α1/β1、α3/β2、α4/β2、α6/β2和α9/α9亚型的五个同源模型。然后，将吡虫啉、氟虫腈及其代谢产物对接至这些受体的配体结合域（LBD），并计算相应的评分函数。仔细分析了对接化合物的结合模式。最后，基于杀虫剂与nAChR模型之间的氢键数量和评分函数，采用多变量分析得出构效关系。
