Assessment of biological half life using in silico QSPkR approach: A self organizing molecular field analysis (SOMFA) on a series of antimicrobial quinolone drugs

The quinolones belong to a family of synthetic potent broad-spectrum antibiotics and particularly active against gram-negative organisms, especially Pseudomonas aeruginosa. A 3D-QSPkR approach has been used to obtain the quantitative structure pharmacokinetic relationship for a series of quinolone drugs using SOMFA. The series consisting of 28 molecules have been investigated for their pharmacokinetic performance using biological half life (t1/2). A statistically validated robust model for a diverse group of quinolone drugs having flexibility in structure and pharmacokinetic profile (t1/2) obtained using SOMFA having good cross-validated correlation coefficient rcv2 (0.6847), non cross-validated correlation coefficient r2 values (0.7310) and high F-test value (33.9663). Analysis of 3D-QSPkR models through electrostatic and shape grids provide useful information about the shape and electrostatic potential contributions on t1/2. The analysis of SOMFA results provide an insight for the generation of novel molecular architecture of quinolones with optimal half life and improved biological profile.

A 3D-QSPkR methodology using self organizing molecular field analysis was employed to rationalize the pharmacokinetic properties in order to obtain an insight for the generation of novel molecular architecture of quinolones with optimal half life and improved biological profile.Figure optionsDownload as PowerPoint slide