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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, Roberto
Pérez Tomás, Ricardo .
Guallar, Victor
Publicado en: PLoS ONE. 2013, V. 8, n. 2, e57562
Editorial : Public Library of Science
Fecha de publicación : feb-2013
ISSN : 1932-6203
DOI: 10.1371/journal.pone.0057562
Resumen : 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
Aparece en las colecciones: Artículos BIOORG

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