Modeling and Simulation of Molecular Mechanism of Action of Dietary Polyphenols on the Inhibition of Anti-Apoptotic PI3K/AKT Pathway


 In recent years, the role of dietary phenolic compounds in the regulation of cellular metabolism in normal and pathological conditions has become increasingly important in cancer research. In most cases, the molecular mechanism of action related to the anticarcinogenic effect of phenolic compounds has been studied in vitro and in animal models, but these studies are still not complete. It is precisely here where in silico approaches can be an invaluable tool for complementing in vitro and in vivo research. In this paper, we adopt a tuple space-based modeling and simulation approach, and show how it can be applied to the simulation of complex interaction patterns of intracellular signaling pathways. Specifically, we are working to explore and to understand the molecular mechanism of action of dietary phenolic compounds on the inhibition of the PI3K/AKT anti-apoptotic pathway. As a first approximation, using the tuple spaces- based in silico approach, we model and simulate the anti-apoptotic PI3K/AKT pathway in the absence and presence of phenolic compounds, in order to determine the effectiveness of our platform, to employ it in future prediction of experimentally non visualized interactions between the pathway components and phenolic compounds.

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González-Pérez, P. and Cárdenas-García, M. (2013) Modeling and Simulation of Molecular Mechanism of Action of Dietary Polyphenols on the Inhibition of Anti-Apoptotic PI3K/AKT Pathway. Computational Molecular Bioscience, 3, 39-52. doi: 10.4236/cmb.2013.33006.

Conflicts of Interest

The authors declare no conflicts of interest.


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