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Design, Synthesis, Crystal Structure, Insecticidal Activity, Molecular Docking, and QSAR Studies of Novel N-3-Substituted Imidacloprid Derivatives

文献类型： 外文期刊

作者： Wang, Mei-Juan 1 ; Zhao, Xiao-Bo 1 ; Wu, Dan 1 ; Liu, Ying-Qian 1 ; Zhang, Yan 1 ; Nan, Xiang 1 ; Liu, Huanxiang 1 ; Yu, 1 ;

作者机构： 1.Lanzhou Univ, Sch Pharm, Lanzhou 730000, Peoples R China

2.Gansu Acad Agr Sci, Inst Plant Protect, Lanzhou 730070, Peoples R China

关键词： synthesis;insecticidal activity;X-ray diffraction;molecular docking;QSAR

期刊名称：JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY （ 影响因子：5.279； 五年影响因子：5.269 ）

ISSN： 0021-8561

年卷期： 2014 年 62 卷 24 期

页码：

收录情况： SCI

摘要： Three novel series of N-3-substituted imidacloprid derivatives were designed and synthesized, and their structures were identified on the basis of satisfactory analytical and spectral (H-1 NMR, C-13 NMR, MS, elemental analysis, and X-ray) data. Preliminary bioassays indicated that all of the derivatives exhibited significant insecticidal activities against Aphis craccivora, with LC50 values ranging from 0.00895 to 0.49947 mmol/L, and the insecticidal activities of some of them were comparable to those of the control imidacloprid. Some key structural features related to their insecticidal activities were identified, and the binding modes between target compounds and nAChR model were also further explored by molecular docking. By comparing the interaction features of imidacloprid and compound 26 with highest insecticidal activity, the origin of the high insecticidal activity of compound 26 was identified. On the basis of the conformations generated by molecular docking, a satisfactory 2D-QSAR model with six selected descriptors was built using genetic algorithm-multiple linear regression (GA-MLR) method. The analysis of the built model showed the molecular size, shape, and the ability to form hydrogen bond were important for insecticidal potency. The information obtained in the study will be very helpful for the design of new derivatives with high insecticidal activities.

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