【摘要】 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100μg/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100μg/mL浓度下大多具有一定程度的KARI酶抑制活性。更多还原

【Abstract】 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 100μg/mL concentration.Meanwhile,2 and 3 showed favourable herbicidal activities on both di-cotyledonous rape and mono-cotyledonous bamyardgrass(Echin℃hloa crusgalli) in greenhouse tests.Most of compounds showed certain in vitro inhibitory activity on rice KARl at a test concentration of 100μg/mL in preliminary bioassay.更多还原