National Pesticide Engineering Research Center, Department of Chemical Biology, State Key Laboratory of Elemento-Organic Chemistry, College of Chemistry, Nankai University, Tianjin 300071, China.
State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, No. 38, Xueyuan Road, Beijing 100191, China.
Molecules. 2021 Nov 19;26(22):6979. doi: 10.3390/molecules26226979.
A series of novel 3-phenoxy-4-(3-trifluoromethylphenyl)pyridazines - were designed, based on the structure of our previous lead compound through the in silico structure-guided optimization approach. The results showed that some of these new compounds showed a good herbicidal activity at the rate of 750 g ai/ha by both pre- and post-emergence applications, especially compound , which displayed a comparable pre-emergence herbicidal activity to diflufenican at 300-750 g ai/ha, and a higher post-emergence herbicidal activity than diflufenican at the rates of 300-750 g ai/ha. Additionally, was safe to wheat by both pre- and post-emergence applications at 300 g ai/ha, showing the compound's potential for weed control in wheat fields. Our molecular simulation studies revealed the important factors involved in the interaction between and PDS. This work provided a lead compound for weed control in wheat fields.
基于我们之前先导化合物的结构，通过计算机辅助的结构导向优化方法，设计了一系列新型 3-苯氧基-4-(3-三氟甲基苯基)哒嗪类化合物。结果表明，这些新化合物中的一些具有良好的除草活性，在预施和后施时，用量为 750 g ai/ha 时效果较好，尤其是化合物 ，其预施除草活性与氟咯草酮相当，用量为 300-750 g ai/ha 时后施除草活性高于氟咯草酮。此外，化合物 在预施和后施 300 g ai/ha 时对小麦均安全，表明该化合物在麦田除草方面具有潜力。我们的分子模拟研究揭示了 与 PDS 相互作用的重要因素。这项工作为麦田除草提供了先导化合物。
