喹诺酮类化合物及其类似物构效关系的分子力学和量子化学研究  

Studies on the Structure Activity Relationships of Quinolones and Their Derivative by MMPM and CNDO/2

作　　者：乔本志[1] 段东红[1] 王秀兰 

机构地区：[1]太原工业大学应用化学系

出　　处：《中国药物化学杂志》1997年第3期191-194,共4页Chinese Journal of Medicinal Chemistry

摘　　要：利用ＭＭＰＭ（适于含π体系的分子力学法）和ＣＮＤＯ／２（全略微分重叠半经验分子轨道法）对一系列Ｃ－７位上以碳原子与母体相连的氟喹诺酮类抗菌药物分子进行计算．将计算的分子轨道指数进行多元逐步回归处理，建立了Ｈａｎｓｃｈ回归方程．根据回归方程，对影响抑菌活性的主要因素作了讨论．In this paper,a series of fluoroquinolones,substitues at the C 7 position with carbon linked side chains,was calculated by MMPM and CNDO/2.The Hansch equation could be obtained by stepwise regression with the calculated indices.Then the analysis of the important factor to antibacterial activity and the forecast of antibacterial activity to these derivatives were carried out.

关 键 词：药物化学 喹诺酮类化合物 构效关系 分子力学 

分 类 号：R914.4[医药卫生—药物化学] R978.19[医药卫生—药学]