Relationship of quantitative structure and pharmacokinetics in fluoroquinolone antibacterials.
OBJECTIVE
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 literature. 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 Cerius(2) 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.


CONCLUSIONS
QSPkR models can contribute to some fluoroquinolones antibacterials with excellent pharmacokinetic properties.
Cheng
Die
D
Department of Pharmaceutical Engineering, Tianjin University, Tianjin 300193, China.
Xu
Wei-Ren
WR
Liu
Chang-Xiao
CX
D000284:Administration, Oral; D000900:Anti-Bacterial Agents / Q000737:chemistry* / Q000493:pharmacokinetics* / Q000494:pharmacology; D003198:Computer Simulation; D024841:Fluoroquinolones / Q000008:administration & dosage / Q000737:chemistry* / Q000493:pharmacokinetics*; D016480:Helicobacter pylori / Q000187:drug effects; D008956:Models, Chemical; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship; D012984:Software
D000900:Anti-Bacterial Agents; D024841:Fluoroquinolones