QSAR Studies on 7-substituted Fluoroquinolones

Ju-Li Xu; Shu-Lin Gao; Xiang-Fei Zhang; Yi-Ping Xie; Xiao-Hong Huang; Xiao-Guang Xie

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QSAR Studies on 7-substituted Fluoroquinolones

Ju-Li Xu 1,Shu-Lin Gao 1,Xiang-Fei Zhang 2,Yi-Ping Xie 3,Xiao-Hong Huang 4,Xiao-Guang Xie 5 #

1.Chemistry Department,Yunnan University

2.Chemistry Department Yunnan Universit

3.Chemistry Department Yunnan University,

4.Computer Science Department Yunnan Agricultural University

5.Chemistry Department Yunnan University

*Correspondence author

#Submitted by

Subject:

Funding: the national science foundation，the intramual science foundation of Yunnan University（No.20563005）

Opened online:23 December 2005

Accepted by: none

Citation: Ju-Li Xu,Shu-Lin Gao,Xiang-Fei Zhang.QSAR Studies on 7-substituted Fluoroquinolones[OL]. [23 December 2005] http://en.paper.edu.cn/en_releasepaper/content/4601

The PM3 and B3LYP methods were employed to calculate a number of molecular properties of 7-substituted fluoroquinolones. The correlation between biological activity (against gram-positive organisms or gram-negative organisms) and structural properties was obtained by using the 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.

Keywords:QSAR; Fluoroquinolones; Gram+ organisms; Gram- organisms

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