Factor analysis of microbiological activity data and structural parameters of antibacterial quinolones

• Published in: Journal of molecular modeling 2010-02, Vol.16 (2), p.327-335
• Main Authors: Koba, Marcin, Bączek, Tomasz, Macur, Katarzyna, Bober, Leszek, Frąckowiak, Teresa, Buciński, Adam, Rystok-Grabska, Danuta, Stasiak, Jolanta, Koba, Katarzyna
• Format: Article
• Language: English
• Subjects: Anti-Bacterial Agents - chemistry; Anti-Bacterial Agents - pharmacology; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Escherichia coli - drug effects; Klebsiella pneumoniae - drug effects; Models, Molecular; Molecular Medicine; Original Paper; Pseudomonas aeruginosa - drug effects; Quantitative Structure-Activity Relationship; Quinolones - chemistry; Quinolones - pharmacology; Staphylococcus aureus - drug effects; Streptococcus pneumoniae - drug effects; Theoretical and Computational Chemistry
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-009-0549-3

Factor analysis (FA) was performed on quinolone derivatives with antibacterial activity to model relationships between molecular descriptors and microbiological activities determined on five bacterial cell lines ( Escherichia coli , Klebsiella pneumoniae , Pseudomonas aeruginosa , Staphylococcus aureus and Streptococcus pneumoniae ). Molecular modeling studies were performed with the use of HyperChem software and MM+ molecular mechanics with the semi-empirical AM1 method. Factor analysis led to the extraction of two main factors, with the share of factor 1 amounting to about 76% and factor 2 to about 24% for all the parameters used in the statistical analysis. Moreover, FA results indicated that energy of orbitals lowest unoccupied molecular orbital, energy of ionization, electron affinity, electronegativity, maximum electron density, refraction and polarizability appeared to be descriptors important for the antibacterial activity of quinolones.