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    Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10259/4240

    Título
    Molecular Interactions of Prodiginines with the BH3 Domain of Anti-Apoptotic Bcl-2 Family Members
    Autor
    Hossein, Ali
    Espona Fiedler, Margarita
    Soto Cerrato, Vanessa .
    Quesada Pato, RobertoUBU authority
    Pérez Tomás, Ricardo .
    Guallar, Victor
    Publicado en
    PLoS ONE. 2013, V. 8, n. 2, e57562
    Editorial
    Public Library of Science
    Fecha de publicación
    2013-02
    ISSN
    1932-6203
    DOI
    10.1371/journal.pone.0057562
    Abstract
    Prodigiosin and obatoclax, members of the prodiginines family, are small molecules with anti-cancer properties that are currently under preclinical and clinical trials. The molecular target(s) of these agents, however, is an open question. Combining experimental and computational techniques we find that prodigiosin binds to the BH3 domain in some BCL-2 protein families, which play an important role in the apoptotic programmed cell death. In particular, our results indicate a large affinity of prodigiosin for MCL-1, an anti-apoptotic member of the BCL-2 family. In melanoma cells, we demonstrate that prodigiosin activates the mitochondrial apoptotic pathway by disrupting MCL-1/BAK complexes. Computer simulations with the PELE software allow the description of the induced fit process, obtaining a detailed atomic view of the molecular interactions. These results provide new data to understand the mechanism of action of these molecules, and assist in the development of more specific inhibitors of anti-apoptotic BCL-2 proteins.
    Materia
    Química orgánica
    Chemistry, Organic
    URI
    http://hdl.handle.net/10259/4240
    Versión del editor
    http://dx.doi.org/10.1371/journal.pone.0057562
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