摘要
以酮醇酸还原异构酶KARI复合物 0 165nm高分辨率晶体结构为基础 ,采用DOCK 4 0分子对接程序通过MDL/ACD三维数据库搜寻 ,找到了 2 79个与KARI结合能较低的小分子 ,讨论了能量打分较高分子同靶酶的作用模式 .
Based on the reported crystal structure of complexes of the enzyme ketol-acid reductoisomerase (KARI), 279 molecules were obtained with predicted high affinity for KARI from MDL/ACD 3D-database searching, using program DOCK 4.0. The interaction pattern between some top-ranked molecules and KARI was described. These structures provide information for further design of new potential herbicidal molecules targeted at KARI.
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
2004年第8期973-976,共4页
Chinese Journal of Organic Chemistry
基金
国家 973计划 (No.2 0 0 3CB1 1 4 4 0 6)
天津市科委 (No .0 3380 341 1 )
天津大学 /南开大学联合研究项目"功能药物的分子工程研究"资助项目
