Identification of some novel AHAS inhibitors via molecular docking and virtual screening approach

Acetohydroxyacid synthase (AHAS; EC 2.2.1.6) catalyzes the first common step in branched-chain amino acid biosynthesis. This enzyme is an important target for the design of environmental-benign herbicides. Based on the crystal structure of AHAS/sulfonylurea complex, we have carried out computational screening of the ACD-3D database in order to look for novel non-sulfonylurea inhibitors of AHAS for the first time. Three novel compounds were found to inhibit plant AHAS in vitro among 14 procured compounds. One compound showed promising activity in vivo for rape root growth inhibition bioassay. This research provided useful clues for further design and discovery of AHAS inhibitors.

Based on AHAS/sulfonylurea crystal structures, virtual screening was performed to look for non-sulfonylurea AHAS inhibitors from ACD-3D database. Among 14 procured compounds, 3 compounds were found to inhibit AHAS in vitro and 1 compound was found to possess herbicidal activity in vivo. This research provided useful clues for further discovery and design herbicidal compounds.Figure optionsDownload as PowerPoint slide