通过分子对接和虚拟筛选方法鉴定一些新型乙酰羟酸合酶抑制剂。
Identification of some novel AHAS inhibitors via molecular docking and virtual screening approach.
作者信息
Wang Jian-Guo, Xiao Yong-Jun, Li Yong-Hong, Ma Yi, Li Zheng-Ming
机构信息
State-Key Laboratory of Elemento-Organic Chemistry, National Pesticide Engineering Research Center, Nankai University, Tianjin 300071, China.
出版信息
Bioorg Med Chem. 2007 Jan 1;15(1):374-80. doi: 10.1016/j.bmc.2006.09.050. Epub 2006 Oct 17.
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.
乙酰羟酸合酶（AHAS；EC 2.2.1.6）催化支链氨基酸生物合成的第一步共同反应。该酶是环境友好型除草剂设计的重要靶点。基于AHAS/磺酰脲复合物的晶体结构，我们首次对ACD-3D数据库进行了计算筛选，以寻找AHAS的新型非磺酰脲类抑制剂。在采购的14种化合物中，发现有3种新型化合物在体外能抑制植物AHAS。在油菜根生长抑制生物测定中，有一种化合物在体内显示出有前景的活性。该研究为AHAS抑制剂的进一步设计和发现提供了有用线索。
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