Insights into the structural requirement of 6-nitroquinolone-3-carboxylic acids as antimycobacterial agent: chemometric approaches

Quantitative relationship between structures of 6-nitroquinolone-3-carboxylic acids and their antimycobacterial activity was investigated by different chemometric methods namely multiple linear regression, sequential multiple linear regression, partial least square, and machine learning support vect...

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Bibliographic Details
Published in:Medicinal chemistry research 2012-11, Vol.21 (11), p.3907-3919
Main Authors: Gupta, Revathi A., Kaskhedikar, Satish G.
Format: Article
Language:English
Subjects:
Biochemistry
Biomedical and Life Sciences
Biomedicine
Cell Biology
Original Research
Pharmacology/Toxicology
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Summary:Quantitative relationship between structures of 6-nitroquinolone-3-carboxylic acids and their antimycobacterial activity was investigated by different chemometric methods namely multiple linear regression, sequential multiple linear regression, partial least square, and machine learning support vector machine. The obtained models were able to describe about 81–90% of the variance in the experimental activity of molecules in the training set. The accuracy and predictability of the proposed models were illustrated using various evaluation techniques like internal and external validation. The best quantitative structure–activity relationship model reveals that van der Waals volume and Sanderson electronegativity as the most influencing atomic properties in the structures of the carboxylic acid derivatives. The proposed model may provide a better understanding of the antimycobacterial activity of 6-nitroquinolone-3-carboxylic acid analogs and can be used as guidance for proposition of new anti-tubercular agents.
ISSN:1054-2523
1554-8120
DOI:10.1007/s00044-011-9930-8