QSAR Studies on 7-Substituted Fluoroquinolones

作     者：许菊丽 高树林 张向飞 谢异萍 黄晓因 谢小光 

作者机构：Department of ChemistryYunnan University Computer Science Department Yunnan Agricultural University 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2007年第26卷第1期

页      面：91-97页

核心收录：

学科分类：07[理学] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：This work was supported by NNSFC (20563005) and partially supported by Center for Advanced Studies of Medicinal and Organic Chemistry of Yunnan University 

主　　题：qsar fluoroquinolones gram-positive organisms gram-negative organisms 

摘      要：The PM3 and B3LYP methods were employed to calculate the properties of 18 7-substituted fluoroquinolones. The correlation between biological activity （against gram-positive organisms or gram-negative organisms） and structural properties was obtained by using multiple linear regression （MLR） methods： The best model generated correlates the antibacterial activity with EHOMO and QF8 for gram-positive organisms, and EHOMO and dipole moment for gram-negative organisms, respectively. It suggests that the interaction mechanisms ,of fluoroquinolons with gram-positive and gram-negative organisms are different.