Journal
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
Volume 44, Issue 5, Pages 2017-2029Publisher
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2008.10.004
Keywords
Tuberculosis; Ring-substituted quinolines; CoMFA; Amino acid conjugates; Anti-tuberculosis
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Funding
- Tuberculosis Antimicrobial Acquisition and Coordination Facility (TAACF)
- U.S. National Institute of Allergy and Infectious Diseases
- Council of Scientific and Industrial Research (CSIR)
- Department of Biotechnology [CSH/GIA/1490]
- All India Council of Technical Education [8022/RID/NPROJ/RPS-5/2003-04]
- Department of Science and Technology [SR/FST/LSI-163/2003]
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The synthesis, antimycobacterial activity and 3D-QSAR study of two series of 4-(adamantan-1-yl) group containing quinolines conjugated to amino acids are described. The most potent analogs displayed in vitro antimycobacterial activity ranging between 1.00 and 3.125 mu g/mL To understand the relationship between structure and activity, a 3D-QSAR analysis has been carried out by Comparative Molecular Field Analysis (CoMFA). The activities of molecules in the test sets were nicely predicted by the CoMFA model generated with field alignment. The best model was obtained using atom-fit alignment. Based on the molecular fields the relationships between structure and activity were easily rationalized. (C) 2008 Elsevier Masson SAS. All rights reserved.
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