KARI酶抑制剂的虚拟筛选、合成及生物活性研究
Studies on the virtual screening, synthesis and biological activity of KARI inhibitors
在菠菜KARI酶复合物0.165 nm高分辨率晶体结构基础上，利用分子对接方法对ZINC/drug-like小分子三维数据库进行虚拟筛选，得到了1 000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化合物进行合成或购买，进而测试其除草生物活性。结果表明，17个化合物中，化合物2，3，14和15在100 μg/mL浓度下对油菜胚根的生长抑制率可达72.1 % ~ 93.9 %，而化合物2和3对双子叶植物油菜和单子叶植物稗草均具有较好的生长抑制活性。初步离体测试表明化合物在100 μg/mL浓度下大多具有一定程度的KARI酶抑制活性。
Based on the reported 0.165 nm high resolution crystal structure of spinach KARI complex, 1 000 molecules with low binding energy toward KARI were obtained from ZINC/drug-like 3D database virtual screening, using molecular d ℃king method. According to the structural information provided, several compounds have been synthesized or purchased and bioassayed. Among which 17 compounds, 2, 3, 14 and 15 showed 72.1 %-93.9 % inhibitory activity on rape (Brassica campestris) roots at 100 μg/mL concentration. Meanwhile, 2 and 3 showed favourable herbicidal activities on both di-cotyledonous rape and mono-cotyledonous barnyardgrass (Echin ℃hloa crusgalli) in greenhouse tests. Most of compounds showed certain in vitro inhibitory activity on rice KARI at a test concentration of 100 µg/mL in preliminary bioassay.
刘幸海、李正名、李永红、王宝雷、陈沛全
植物保护生物科学研究方法、生物科学研究技术农药工业
酮醇酸还原异构酶虚拟筛选生物活性
KARIvirtual screeningbiological activity
刘幸海,李正名,李永红,王宝雷,陈沛全.KARI酶抑制剂的虚拟筛选、合成及生物活性研究[EB/OL].(2009-10-16)[2025-08-22].http://www.paper.edu.cn/releasepaper/content/200910-232.点此复制
评论