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2845831 
Journal Article 
Exploring the relationship between the physico-chemical parameters and anti-tubercular activity of quinoline-3-carboxylic acids: a QSAR approach 
Veerasamy, R; Chigurupati, S; Sivadasan, S; Arumugam, DS; Rajak, H; Krishnan, SK 
2015 
1 
Medicinal Chemistry Research
ISSN: 1054-2523
EISSN: 1554-8120 
24 
2 
744-752 
WOS:000347832000027 
Resistance of Mycobacterium tuberculosis strains is the major issue for many antimycobacterial agents. Quinoline compounds serve as antimycobacterial agents with encouraging anti-tubercular activity. A linear quantitative structure-activity relationship (QSAR) model is presented for modeling and predicting anti-tubercular activity of quinolone-3-carboxylic acids. The model was produced on the database consisting of 34 quinoline-3 carboxylic acids using stepwise multiple linear regression technique. The developed QSAR model was evaluated for statistical significance and was validated using internal and external validation. Physiochemical descriptors serve as the first line guidance for the design of potent and novel anti-tubercular agents. The key conclusion of this study is that the calculated molar refractivity, number of hydrogen bond donors, steric parameters B1(R1) and L-R1, also the presence of NO2 in the position of R significantly influence the anti-tubercular activity of novel quinoline-3 carboxylic acid derivatives. 
Anti-tubercular agents; Tuberculosis; Quantitative structure activity relationship; Quinoline-3-carboxylic acid derivatives