摘要
目的:研究新型香豆素磺酰脲化合物降血糖作用与化学结构之间的关系,为进一步设计合成该类化合物提供理论依据。方法:选择10个降血糖活性较强的化合物,利用MM_2分子力学和CNDO/2量子化学方法计算有关结构参数并进行定量构效关系研究。结果:香豆素-6-磺酰脲类化合物的降血糖活性与磺酰脲基与母核的二面角呈负相关;与母核1位碳原子LUMO 轨道本征矢量负相关;与化合物分子的偶极矩正相关。结论:推测分子中7一位甲基的引入不利于磺酰脲基与香豆素母环共平面,降低化合物的降血糖活性;香豆素母环上引入供电子基团不利于增加降血糖活性,可尝试引入吸电子基团;化合物分子偶极矩的增加对降血糖活性有利。
AIM:Studying the relationship between the structures of coumarin-6-sulfonylureas and their hypoglycemic activities in orderto design new antidiabetic agents.METHOD:ten coumarin-6-sulfonylureas were selected to calculate their structural parameters basedon MM_2 and CNDO/2 programs and to study their QSAR.RESULT:hypoglycemic activity was related negatively with dibedral cornerand C1 LUMO,but positively with molecule dipole momemt.CONCLUSION:7-methyl and electron-donating substituents of the cou-marin ring are not favorable for increased hypoglycemic activity,but increment of molecule dipole momemt may increase the activity.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2004年第5期786-788,共3页
Computers and Applied Chemistry
