Researchers at the Technological Center for Nutrition and Health, a Catalonia, Spain-based non-profit foundation, have developed a computerized method for selecting biologically active molecules for use in developing functional food products.
CTNS is currently using the approach to find bioactive compounds for two target proteins, IKK-2 and PPAR gamma, both of which are implicated in immune response and metabolic syndrome — a combination of medical disorders, including obesity and high blood pressure, that can increase the risk of developing cardiovascular disease and diabetes.
The group uses a combination of commercial and in-house computational tools to help its clients identify molecules that show required bioactivity for these two proteins, Gerard Pujadas, head of cheminformatics services at CTNS, told BioInform.
In addition to its own methods, the center uses drug discovery software that it licenses from Schrödinger and Open Eye.
CTNS uses this virtual approach to identify potential candidates from its in-house database of more than 200,000 annotated natural molecules. It can also search for compounds in customers’ repositories.
Customers can use molecules that CTNS identifies to expand their product portfolios or to improve their existing products, Pujadas said. For example, CTNS can help companies find biologically active natural molecules that could be added to food to treat diabetes or chronic inflammation, he explained.
Typically, customers select the molecules for which they want to screen, and then CTNS searches its database to find these compounds as well as published information on their activities and methods of purifying them from the source material.
At present, CTNS is working with just these two proteins but it is willing to work with clients who are interested in identifying other pharmacological targets and treatment compounds, Pujadas said.
In addition to developing treatments for metabolic syndrome, both targets are being used in the cosmetic industry to develop treatments that treat skin conditions, Pujadas said.
Founded in 2008 by a consortium comprised of academic institutions and commercial companies, CTNS provides the food industry with research and technological services that support the design, development, and validation of functional foods.
Specifically, it helps customers identify and quantify nutritional markers with a focus on cardiovascular pathologies, neurodegenerative diseases, diabetes, obesity, and metabolic syndrome. It also helps clients come up with new methodologies for evaluating the genetic effects of bioactive ingredients.
The CTNS virtual screening method is similar to computational approaches used by pharmaceutical companies to find active molecules for their drug development efforts, Pujadas said, though he noted that there are some differences that could make his group’s services more appealing.
For one thing, “we have a very large database of natural molecules,” he said. This resource allows CTNS to identify multiple molecules that have similar reactivity.
With more options to choose from, CTNS can help its clients select compounds that could be obtained from their source material more cheaply but still provide the improvements to clients' products.
Besides its screening service, CTNS also develops custom cheminformatics solutions and provides services for nutritional characterization, toxicity studies, preintervention efficacy, human intervention studies, biostatistics, health claims, market and consumer studies, and other areas.
CTNS offers its services to commercial food companies, academic centers, and government agencies.
The screening service is free for academic institutions, while companies are charged based on the requirements of their projects.
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