In Silico Structure-Guided Optimization and Molecular Simulation Studies of 3-Phenoxy-4-(3-trifluoromethylphenyl)pyridazines as Potent Phytoene Desaturase Inhibitors.

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.