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DOCK4.0,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.
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.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2007年第7期1280-1282,共3页
Chemical Journal of Chinese Universities
基金
国家'九七三'计划项目(批准号:2003CB114406)
国家自然科学基金(批准号:20432010
20602021)资助
