酮醇酸还原异构酶抑制剂的设计、合成及除草活性

Design,Synthesis and Herbicidal Activity of Ketol-acid Reductoisomerase Inhibitors

酮醇酸还原异构酶(KARI)是一个有前景的除草剂靶标酶,有关其抑制剂的设计研究鲜有报道。在文献报道的菠菜KARI酶复合物0.165nm高分辨率晶体结构基础上,利用分子对接DOCK4.0方法进行MDL/ACD三维数据库搜寻,得到了279个与KARI酶结合能较低的小分子结构信息,并从中选取部分小分子进行化学合成,进而测试了其除草活性。在合成的17个化合物中,发现个别化合物对油菜(抑制率70.8%)和稗草(抑制率48.8%)具有较好的生长抑制活性。

Ketol-acid reductoisomerase （KARI） is a promising target for the design of herbicides, yet there are only few literatures about the molecular design ofKARI inhibitors. Based on the reported 0. 165 nm high resolution crystal structure of spinach KARI complex, we obtained 279 molecules with low binding energy toward KARI from MDL/ACD 3D database searching with program DOCK 4.0, from which some compounds have been synthesized. Among 17 compounds, some showed favourable herbicidal activities on rape （ inhibition rate 70.8 % ） and barnygrass （ inhibition rate 48.8 % ） in greenhouse tests.