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Based on the crystal structure of AHAS/sulfonylurea complex, we obtained 296 compounds with low binding energy towards AHAS via virtual screening. One series of them have been synthesized. Preliminary bioassay indicated that some compounds displayed good herbicidal activity on rape and barnygrass and inhibited AHAS to some extent. This study indicated the rationality of our molecular design based on the crystal structure of target enzyme.
Based on the crystal structure of AHAS / sulfonylurea complex, we obtained 296 compounds with low binding energy towards AHAS via virtual screening. One series of them have been synthesized. Preliminary bioassay indicated that some compounds displayed good herbicidal activity on rape and barnygra and and inhibited AHAS This study shows the rationality of our molecular design based on the crystal structure of target enzyme.