The discovery of the novel lead compound of N-nitroureas target on acetohydroxyacid synthase

► A novel N-nitrourea compound has been discovered as a lead compound for the AHAS target. ► Inhibitor interaction mechanism and the lead compound binding mode in the active site were analyzed. ► Lead compound optimization work was performed, and the new structure backbone was designed. ► Two potential high inhibitory activity compounds were designed for further research.