Abstract
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.
Highlights
The phenolic compounds present in plants have attracted much attention
The pathway begins with the growth or survival signals, these signals can lead to disruption of apoptosis, but in the presence of phenolic compounds apoptosis may continue
We start with a minimalist model where each signaling component belonging to phosphatidyl inositol-3-kinase (PI3K)/AKT pathway is described by the following attributes:
Summary
The phenolic compounds present in plants have attracted much attention. In general, the main action of these compounds is the chemical relationships of plants with their environment. Once incorporated into the human diet, phenolic compounds may have varied effects As antioxidants, they have many benefits for health, can protect cell structures from attack by reactive oxygen species and limit the risk of diseases associated with oxidative stress. Various papers have been published that suggest a variety of other mechanisms, through which polyphenols could exert part of their beneficial actions on biological systems. They include polyphenols ability to modulate the activity of enzymes such as telomerase [3], cyclooxygenase [4,5] and lipoxygenase [6,7], or their ability to interact with signal transduction and cellular receptors [8,9,10]. We propose an in silico approach based on biochemical tuple spaces [17], and show how it can be applied to the simulation of complex interaction patterns of intracellular signaling pathways, in the simulation of molecular mechanism of action of dietary polyphenols on the inhibition of anti-apoptotic intracellular pathways
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