喹诺酮类C－2位构效关系的分子力学和量子化学研究

STUDIES 0N THE STRUCTUKE-ACTIVITY RELATI0NSHIP OF THE C-2 POSITION OF QUINOLONES BY MMP1 AND CNDO/2

利用ＣＮＤＯ／２（全略微分重叠半经验分子轨道法）和ＭＭＰＩ（适于含π体系计算的分子力学法）对喹诺酮类化合物Ｃ－２位构效关系进行了研究。结果表明：羧基与酮基的共平面性对生物活性有重要影响；羧基与酮基上氧和Ｎ１位氮上的电荷密度与生物活性有一致性关系。

ln this paper ,the structure-activity relationship of C-2 position of quinolones wasstudied by MMP1 and CNDO/2. The coplanarity between carboxyl and keto group is very importantfor biological activities.The correlation between the charge densities of oxygens and nitrogen oncarboxyl ,keto group and nitrogen of N-1 position and biological activities is good。