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Current Topics in Medicinal Chemistry

Editor-in-Chief

ISSN (Print): 1568-0266
ISSN (Online): 1873-4294

Research Article

Obtaining Microbiological and Pharmacokinetic Highly Predictive Equations

Author(s): Jose I. Bueso-Bordils*, Pedro A. Aleman-López, Sara Costa-Piles, Maria J. Duart, Luis Lahuerta-Zamora, Rafael Martin-Algarra and Gerardo M. Anton-Fos

Volume 18, Issue 11, 2018

Page: [908 - 916] Pages: 9

DOI: 10.2174/1568026618666180712092326

Price: $65

Abstract

In this paper, a Multilinear Regression (MLR) analysis has been carried out in order to accurately predict physicochemical properties and biological activities of a group of antibacterial quinolones by means of a set of structural descriptors called topological indices. The aim of this work is to develop prediction equations for these properties after collecting the maximum number of data from the literature on antibacterial quinolones.

The five regression functions selected by presenting the best combination of various statistical parameters, subsequently validated by means of internal validation (intercorrelation, Y-randomization and leave-one-out cross-validation tests), allowed the reliable prediction of minimum inhibitory concentration 50 versus Staphylococcus aureus (MIC50Sa), Streptococcus pyogenes (MIC50Spy) and Bacteroides fragilis (MIC50Bf), Mean Residence Time (MRT) after oral administration and volume of distribution (VD).

We conclude that the combination of molecular topology methods and MLR provides an excellent tool for the prediction of pharmacological properties.

Keywords: Molecular topology, Multilinear regression (MLR), Molecular connectivity, Topological indices, Quinolones, QSAR.

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