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Castagnolo, Daniele; de Logu, Alessandro; Radi, Marco; Bechi, Beatrice; Manetti, Fabrizio; Magnani, Matteo; Supino, Sibilla; Meleddu, Rita; Chisu, Lorenza; Botta, Maurizio (2008)
Publisher: Elsevier
Languages: English
Types: Article
Subjects: F100
As a continuation of our previous work that turned toward the identification of antimycobacterial compounds with innovative structures, two series of pyrazole derivatives were synthesized by parallel solution-phase synthesis and were assayed as inhibitors of Mycobacterium tuberculosis (MTB), which is the causative agent of tuberculosis. One of these compounds showed high activity against MTB (MIC = 4 μg/mL). The newly synthesized pyrazoles were also computationally investigated to analyze their fit properties to the pharmacophoric model for antitubercular compounds previously built by us and to refine structure–activity relationship analysis.
  • The results below are discovered through our pilot algorithms. Let us know how we are doing!

    • 1. a) World Health Organization: The World Health Organization Global Tuberculosis Program, 2007. http://www.who.int/gtb/.http://www.who.int/tb/publications/global_report/2007/pdf/full b) Espinal, M. A. Tuberculosis 2003, 83, 44-51. c) Frieden, T. R.; Munsiff, S. S. Clin. Chest. Med. 2005, 26, 197-205. d) Burman, W. J. Clin. Chest. Med. 2005, 26, 283-294.
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    • 4. Manetti, F.; Magnani, M.; Castagnolo, D.; Passalacqua, L.; Botta, M.; Corelli, F.; Saddi, M.; Deidda, D.; De Logu, A. ChemMedChem 2006, 1, 973-989.
    • 5. Kutterer, K. M.; Davis, J. M.; Singh, G.; Yang, Y.; Hu, W.; Severin, A.; Rasmussen, B. A.; Krishnamurthy, G.; Failli, A.; Katz, A. H. Bioorg. Med. Chem. Lett. 2005, 15, 2527-2531.
    • 6. Pyrazolones 7a-k can exist in three tautomeric forms as indicated in Scheme 1. 1H NMR analysis revealed the presence of a single signal set due to the quick chemical exchange between the three tautomeric forms.
    • 7. Jensen, B. S. Acta Chem. Scand. 1959, 13, 1668-1670.
    • 8. Holzer, W.; Kautsch, C.; Laggner, C.; Claramunt, R. M.; Pérez-Torralba, M.; Alkorta, I.; Elguero, J. Tetrahedron 2004, 60, 6791-6805.
    • 9. a) Holzer, W.; Hahn, K.; Brehmer, T.; Claramunt, R. M.; Pérez-Torralba, M. Eur. J. Org. Chem. 2003, 7, 1209-1219. b) S. Bieringer, W. Holzer, Heterocycles 2006, 68, 1825-1836.
    • 10. NOE interactions between benzyl protons and methyl at C3 was revealed, whereas no NOE interactions between benzyl and p-chlorophenyl protons were observed.
    • 11. Catalyst, version 4.10, Accelrys Inc., San Diego, CA. http://www.accelrys.com.
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