新型芳磺酰基色氨酸酯以及芳磺酰基谷氨酸二酯类化合物的合成与生物活性研究

在乙酰羟酸合成酶(AHAS)与磺酰脲类化合物复合物晶体结构的基础上, 利用分子对接法进行MDL/ACD三维数据库虚拟筛选, 得到了部分结合能较低的小分子化合物结构. 对其中的芳磺酰基色氨酸酯以及芳磺酰基谷氨酸二酯类化合物进行了合成, 共合成22个具有潜在活性的新衍生化合物, 其结构通过核磁、质谱、红外及元素分析验证, 并对所有新化合物进行了体内、体外活性测试. 初步的体外生物活性测试结果表明, 两类化合物对AHAS具有较低的抑制性; 体内生物活性测试结果表明, 化合物4d, 4g和4k具有一定的除草活性, 在100 μg/mL的浓度下, 它们对油菜根长的抑制率分别为70.8%, 52.4%和50.2%.

Synthesis and Biological Activities of Some Novel N-Aryl Sulfonyl Trytophanates and N-Aryl Sulfonyl Glutamates

Based on the crystal structure of acetohydroxyacid synthase(AHAS) in complex with sulfonylurea herbicides,molecular docking was performed to virtual screen MDL/ACD-3D database to obtain some meaningful chemical structures with low binding energy and high scores using molecular docking.We had synthesized 22 new compounds of the N-aryl sulfonyl trytophanates and N-aryl sulfonyl glutamates which had potential biological activities,their structure were confirmed by 1H NMR,MS,IR and elemental analysis.The in vit...