Applying molecular docking to pesticides |
| |
| Authors: | Yang Hou Yuqian Bai Chang Lu Qiuchan Wang Zishi Wang Jinsheng Gao Hongliang Xu |
| |
| Institution: | Engineering Research Center of Pesticide of Heilongjiang Province, College of Advanced Agriculture and Ecological Environment, Heilongjiang University, Harbin, China |
| |
| Abstract: | 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. |
| |
| Keywords: | pesticide molecular docking virtual screening pesticide residues reverse docking resistance mechanism |
|
|
