title: Assessment of biological half life using in silico QSPkR approach: a self organizing molecular field analysis (SOMFA) on a series of antimicrobial quinolone drugs.
abstract: 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 (t(1/2)). A statistically validated robust model for a diverse group of quinolone drugs having flexibility in structure and pharmacokinetic profile (t(1/2)) obtained using SOMFA having good cross-validated correlation coefficient r(cv)(2) (0.6847), non cross-validated correlation coefficient r(2) 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 t(1/2). 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.
authors.affiliation: University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh-160014, India.
authors.forename: Honey
authors.initials: H
authors.lastname: Goel
authors.forename: V R
authors.initials: VR
authors.lastname: Sinha
authors.forename: Suresh
authors.initials: S
authors.lastname: Thareja
authors.forename: Saurabh
authors.initials: S
authors.lastname: Aggarwal
authors.forename: Manoj
authors.initials: M
authors.lastname: Kumar
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry* / Q000493:pharmacokinetics*; D015195:Drug Design; D006207:Half-Life; D016014:Linear Models; D008954:Models, Biological; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D015363:Quinolones / Q000737:chemistry* / Q000493:pharmacokinetics*
chemical_list: D000890:Anti-Infective Agents; D015363:Quinolones