Basic Research
Copyright ©2007 Baishideng Publishing Group Co., Limited. All rights reserved.
World J Gastroenterol. May 7, 2007; 13(17): 2496-2503
Published online May 7, 2007. doi: 10.3748/wjg.v13.i17.2496
Relationship of quantitative structure and pharmacokinetics in fluoroquinolone antibacterials
Die Cheng, Wei-Ren Xu, Chang-Xiao Liu
Die Cheng, Department of Pharmaceutical Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China
Die Cheng, Wei-Ren Xu, Chang-Xiao Liu, National Key Laboratory of Pharmacokinetics and Pharmacodynamics, Tianjin Institute of Pharmaceutical Research, Tianjin 300193, China
Author contributions: All authors contributed equally to the work.
Supported by the National Basic Research Program of China, No. 2004BC518902
Correspondence to: Chang-Xiao Liu, National Key Laboratory of Pharmacokinetics and Pharmacodynamics, Tianjin Institute of Pharmaceutical Research, 308 An-Shan West Road, Tianjin 300193, China. liuchangxiao@163.com
Telephone: +86-22-23006863 Fax: +86-22-23006863
Received: January 10, 2007
Revised: January 14, 2007
Accepted: March 23, 2007
Published online: May 7, 2007
Abstract

AIM: To study the relationship between quantitative structure and pharmacokinetics (QSPkR) of fluoroquinolone antibacterials.

METHODS: The pharmacokinetic (PK) parameters of oral fluoroquinolones were collected from the litera-ture. These pharmacokinetic data were averaged, 19 compounds were used as the training set, and 3 served as the test set. Genetic function approximation (GFA) module of Cerius2 software was used in QSPkR analysis.

RESULTS: A small volume and large polarizability and surface area of substituents at C-7 contribute to a large area under the curve (AUC) for fluoroquinolones. Large polarizability and small volume of substituents at N-1 contribute to a long half life elimination.

CONCLUSION: QSPkR models can contribute to some fluoroquinolones antibacterials with excellent pharmacokinetic properties.

Keywords: Quantitative structure pharmacokinetic relationship; Genetic function approximation; Fluoro-quinolones; Elimination half life