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Bioactive conformation analysis of anthranilic diamide insecticides: DFT-based potential energy surface scanning and 3D-QSAR investigations

Dan-Ping Jiang ,  Cheng-Chun Zhu ,  Xu-Sheng Shao ,  Jia-Gao Cheng ,  Zhong Li

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Citation:  Dan-Ping Jiang, Cheng-Chun Zhu, Xu-Sheng Shao, Jia-Gao Cheng, Zhong Li. Bioactive conformation analysis of anthranilic diamide insecticides: DFT-based potential energy surface scanning and 3D-QSAR investigations[J]. Chinese Chemical Letters, 2015, 26(6): 662-666. doi: 10.1016/j.cclet.2015.04.010 shu

Bioactive conformation analysis of anthranilic diamide insecticides: DFT-based potential energy surface scanning and 3D-QSAR investigations

    • 通讯作者: Jia-Gao Cheng,
  • 基金项目:

    The authors thanks for the financial support from the National Key Technology R&D Program of China (No. 2011BAE06B05). (No. 2011BAE06B05)

摘要: Anthranilic diamides are fasting growing class insecticides in modern crop protection for their high activity, low ecotoxicity, and broad insecticidal spectra. However, the bioactive conformations of anthranilic diamides are still unclear until now. In the present study, DFT-based potential energy surface scanning was used to detect the low energy conformations of chlorantraniliprole, then were used respectively in the structure alignment for a series of anthranilic diamide compounds followed by detailed CoMFA and CoMSIA analyses. Finally, the bioactive conformations of anthranilic diamide insecticides were revealed from a series of low energy conformations, which might provide some clues for future insecticide design.

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  • 发布日期:  2015-04-17
  • 收稿日期:  2014-11-08
  • 网络出版日期:  2015-03-17
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