NDLI: On an aspect of calculated molecular descriptors in QSAR studies of quinolone antibacterials

Content Provider	Springer Nature Link
Author	Ghosh, Payel Thanadath, Megha Bagchi, Manish C.
Copyright Year	2006
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.
Starting Page	415
Ending Page	427
Page Count	13
File Format	PDF
ISSN	13811991
Journal	Molecular Diversity
Volume Number	10
Issue Number	3
e-ISSN	1573501X
Language	English
Publisher	Kluwer Academic Publishers
Publisher Date	2006-08-02
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	quantitative structure activity relationship quinolone antibacterials molecular descriptors intermolecular similarity PERL programming ridge regression Pharmacy Organic Chemistry Polymer Sciences Analytical Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Medicine Drug Discovery Molecular Biology Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry

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