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

被引：10

作者：

Jiang, Dan-Ping ^{[1
]}

Zhu, Cheng-Chun ^{[1
]}

Shao, Xu-Sheng ^{[1
]}

Cheng, Jia-Gao ^{[1
]}

Li, Zhong ^{[1
,2
]}

机构：

[1] E China Univ Sci & Technol, Shanghai Key Lab Chem Biol, Sch Pharm, Shanghai 200237, Peoples R China

[2] Shanghai Collaborat Innovat Ctr Biomfg, Shanghai 200237, Peoples R China

来源：

CHINESE CHEMICAL LETTERS | 2015年 / 26卷 / 06期

关键词：

Bioactive conformation; Anthranilic diamides; Potential energy surface scanning; 3D-QSAR; RYANODINE RECEPTOR; BINDING-SITES; FLUBENDIAMIDE; DERIVATIVES; DESIGN; CHLORANTRANILIPROLE;

D O I：

10.1016/j.cclet.2015.04.010

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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. (C) 2015 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.

引用

页码：662 / 666

页数：5

共 12 条

[11] Identification of a Potential Thiazole Inhibitor Against Biofilms by 3D QSAR, Molecular Docking, DFT Analysis, MM-PBSA Binding Energy Calculations, and Molecular Dynamics Simulation [J].

Hajji, H. ;

Sbai, A. ;

Maghat, H. ;

Bouachrine, M. ;

Lakhlifi, T. ;

Tabti, K. .

PHYSICAL CHEMISTRY RESEARCH, 2023, 11 (02) :369-389

[12] Exploring the Antiproliferative Potential of Morpholine-Functionalized Aurones: Design, Synthesis, SAR, DFT, Hirshfeld Surface, 3D Energy Frameworks and Molecular Docking Analysis [J].

Kumar, Gourav ;

Saroha, Bhavna ;

Kumari, Bavita ;

Ghosh, Sushmita ;

Nassare, Vilas D. ;

Kumar, Suresh .

CHEMISTRYSELECT, 2024, 9 (20)

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