In Silico Quantitative Structure Pharmacokinetic Relationships for Elimination Half Life of Fluoroquinolones

Abstract

In silico quantitative structure pharmacokinetic relationships (QSPR) enables the drug designer to predict the pharmacokinetic properties of compounds, before their actual synthesis and hence leads to a rational design of new drug. The current study was conducted to develop QSPR for the prediction of elimination half-life (t_1/2) in humans for congeneric series of fluoroquinolones, using computer assisted Hansch approach. Analysis of several hundreds of QSPR correlations developed in the current study on fluoroquinolones drugs revealed extremely high degree of cross-validated coefficients (Q²) using leave-one-out (LOO) method (p < 0.001). Topological and electronic parameters were found to primarily ascribe the variation in t_1/2.