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    Synthesis, anti-thymidine phosphorylase activity and molecular docking of 5-thioxo-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ones

    Access Status
    Fulltext not available
    Authors
    Bera, H.
    Lee, M.
    Sun, L.
    Dolzhenko, Anton
    Chui, W.
    Date
    2013
    Type
    Journal Article
    
    Metadata
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    Citation
    Bera, H. and Lee, M. and Sun, L. and Dolzhenko, A. and Chui, W. 2013. Synthesis, anti-thymidine phosphorylase activity and molecular docking of 5-thioxo-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ones. Bioorganic Chemistry. 50: pp. 34-40.
    Source Title
    Bioorganic Chemistry
    DOI
    10.1016/j.bioorg.2013.07.004
    ISSN
    0045-2068
    School
    School of Pharmacy
    URI
    http://hdl.handle.net/20.500.11937/24261
    Collection
    • Curtin Research Publications
    Abstract

    In our lead finding program, a series of 5-thioxo-[1,2,4]triazolo[1,5-a][1, 3,5]triazin-7-ones and their 5-thio-alkyl derivatives were designed and synthesized which contained different substituents at ortho-position of 2-phenyl ring attached to the fused ring structure. The preliminary pharmacological evaluation demonstrated that the synthesized compounds exhibited a varying degree of inhibitory activity towards thymidine phosphorylase (TP), comparable to reference compound, 7-Deazaxanthine (7-DX, 2) (IC50 value = 42.63 lM). The study also inferred that the ortho-substituted group at the phenyl ring and 5-thio-alkyl moiety imparted steric hindrance effects in the binding site of the enzyme, leading to a reduced inhibitory response. In addition, compound 3a was identified as a mixed-type inhibitor of TP. Moreover, computational docking study was performed to illustrate the important structural information on the plausible ligand-enzyme binding interactions. © 2013 Elsevier Inc. All rights reserved.

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