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.
Acetohydroxyacid synthase Docking Virtual screening Inhibitor Design of herbicides.
Jian-Guo Wang Yong-Jun Xiao Yong-Hong Li Yi Ma Zheng-Ming Li
State-Key Laboratory of Elemento-Organic Chemistry, National Pesticide Engineering Research Center, Nankai University,Tianjin 300071, China
国际会议
杭州
英文
1050-1056
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）