title: On an aspect of calculated molecular descriptors in QSAR studies of quinolone antibacterials.
abstract: The re-emergence of tuberculosis infections, which are resistant to conventional drug therapy, has steadily risen in the last decade and as a result of that, fluoroquinolone drugs are being used as the second line of action. But there is hardly any study to examine specific structure activity relationships of quinolone antibacterials against mycobacteria. In this paper, an attempt has been made to establish a quantitative structure activity relationship modeling for a series of quinolone compounds against Mycobacterium fortuitum and Mycobacterium smegmatis. Due to lack of sufficient physicochemical data for the anti-mycobacterial compounds, it becomes very difficult to develop predictive methods based on experimental data. The present paper is an effort for the development of QSARs from the standpoint of physicochemical, constitutional, geometrical, electrostatic and topological indices. Molecular descriptors have been calculated solely from the chemical structure of N-1, C-7 and 8 substituted quinolone compounds and ridge regression models have been developed which can explain a better structure-activity relationship. Consideration of an intermolecular similarity analysis approach that led to a successful computer program development in PERL language has been used for comparing the influence of various molecular descriptors in different data subsets. The comparison of relative effectiveness of the calculated descriptors in our ridge regression model gives rise to some interesting results.
authors.affiliation: Drug Design, Development and Molecular Modelling Division, Indian Institute of Chemical Biology, Jadavpur, Calcutta, India.
authors.forename: Payel
authors.initials: P
authors.lastname: Ghosh
authors.forename: Megha
authors.initials: M
authors.lastname: Thanadath
authors.forename: Manish C
authors.initials: MC
authors.lastname: Bagchi
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry / Q000494:pharmacology*; D015195:Drug Design; D008958:Models, Molecular; D008968:Molecular Conformation; D009161:Mycobacterium / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship; D015363:Quinolones / Q000737:chemistry / Q000494:pharmacology*
chemical_list: D000900:Anti-Bacterial Agents; D015363:Quinolones