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A series of new acylthiourea derivatives were synthesized and characterized. The results of preliminary herbicidal activity tests showed that most compounds had good herbicidal activity against  Digitaria adscendens  and  Amaranthus retroflexus , especially for compounds  4b  (N-(2-chloro-4-methylsulfonylbenzoyl)-N’-(2-chlorophenyl) thiourea) and  4f  (N-(2-chloro-4-methylsulfonylbenzoyl)-N’-(2,3-dichlorophenyl) thiourea).  In vivo  acetylhydroxylate synthase (AHAS) enzyme activity inhibition tests showed that all compounds had inhibitory activities against the enzyme at a concentration of 100 mg·L −1 , with the highest inhibition rate up to 37.05% (compound  4f ). In addition, molecular docking analysis was conducted by using the yeast AHAS as the target enzyme. The results of molecular docking were similar to the bioassay experiments, showing compounds  4b  and  4f  were potent inhibitors of AHAS.

Synthesis, herbicidal activity study, and molecular docking of novel acylthiourea derivatives