| 基于受体结构的AHAS抑制剂的设计、合成及生物活性 |
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| 引用本文： | 肖勇军,王建国,刘幸海,李永红,李正名.基于受体结构的AHAS抑制剂的设计、合成及生物活性[J].高等学校化学学报,2007,28(7):1280-1282. |
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| 作者姓名： | 肖勇军 王建国 刘幸海 李永红 李正名 |
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| 作者单位： | 南开大学元素有机化学研究所,元素有机化学国家重点实验室,天津,300071 |
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| 基金项目： | 国家重点基础研究发展计划(973计划)
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国家自然科学基金 |
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| 摘 要： | 在AHAS与磺酰脲类除草剂复合物的晶体结构基础上, 利用分子对接程序DOCK 4.0, 通过MDL/ACD三维数据库虚拟筛选, 得到了296个与AHAS结合能较低的小分子化合物结构信息, 从中选取了部分小分子进行化学合成, 并且测试了其生物活性. 部分化合物的体内和体外活性表现出一定的一致性.
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| 关 键 词： | 乙酰乳酸合成酶(AHAS) 分子对接 有机合成 生物活性 |
| 文章编号： | 0251-0790（2007）07-1280-03 |
| 收稿时间： | 2006-08-03 |
| 修稿时间： | 2006-08-03 |
Molecular Design, Synthesis and Biological Activity Evaluation of Novel AHAS Inhibitors Basedon Receptor Structure |
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| XIAO Yong-Jun,WANG Jian-Guo,LIU Xing-Hai,LI Yong-Hong,LI Zheng-Ming.Molecular Design, Synthesis and Biological Activity Evaluation of Novel AHAS Inhibitors Basedon Receptor Structure[J].Chemical Research In Chinese Universities,2007,28(7):1280-1282. |
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| Authors: | XIAO Yong-Jun WANG Jian-Guo LIU Xing-Hai LI Yong-Hong LI Zheng-Ming |
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| Institution: | Elemento-Organic Chemistry Institute, State-Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, China |
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| Abstract: | Based on the crystal structure of AHAS/sulfonylurea complex,296 molecules were obtained with low binding energy towards AHAS from MDL/ACD 3D database via virtual screening with program Dock 4.0,from which some compounds were synthesized.The biological activities of the synthesized compounds were measured in vitro and in vivo.The preliminary bioassay indicates some compounds displayed a good herbicidal activity on rape and barnygrass and had AHAS inhibition to some extent.These studies indicate the rationality of molecular design based on the crystal structure of AHAS complex. |
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| Keywords: | Acetohydroxyacid synthase(AHAS) Molecular docking Organic synthesis Biological activity |
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