Hou Yang, Bai Yuqian, Lu Chang, Wang Qiuchan, Wang Zishi, Gao Jinsheng, Xu Hongliang
Engineering Research Center of Pesticide of Heilongjiang Province, College of Advanced Agriculture and Ecological Environment, Heilongjiang University, Harbin, China.
Pest Manag Sci. 2023 Nov;79(11):4140-4152. doi: 10.1002/ps.7700. Epub 2023 Sep 11.
Pesticide creation is related to the development of sustainable agricultural and ecological safety, and molecular docking technology can effectively help in pesticide innovation. This paper introduces the basic theory behind molecular docking, pesticide databases, and docking software. It also summarizes the application of molecular docking in the pesticide field, including the virtual screening of lead compounds, detection of pesticides and their metabolites in the environment, reverse screening of pesticide targets, and the study of resistance mechanisms. Finally, problems with the use of molecular docking technology in pesticide creation are discussed, and prospects for the future use of molecular docking technology in new pesticide development are discussed. © 2023 Society of Chemical Industry.
农药创制与可持续农业发展及生态安全相关，分子对接技术可有效助力农药创新。本文介绍了分子对接的基本理论、农药数据库及对接软件。还总结了分子对接在农药领域的应用，包括先导化合物的虚拟筛选、环境中农药及其代谢物的检测、农药靶标的反向筛选以及抗性机制的研究。最后讨论了分子对接技术在农药创制中使用存在的问题，并探讨了分子对接技术在新型农药开发中未来应用的前景。© 2023化学工业协会。
