Universitat Rovira i Virgili


The activity of the research group in Chemiformatics & Nutrition focuses on using computational tools to: (1) predict which natural molecules have one specific bioactivity; (2) find new uses for specific molecules (e.g., valorization of by-products by finding new uses for molecules that are present on them). Our results can be used either to design functional foods/nutraceutics for specific risk population's groups (e.g., people that have the risk to become diabetic) or to develop new molecular cosmetics products or to find/design/improve drugs. Moreover, our group is able to experimentally confirm the predicted bioactivity by means of in vitro, in vivo and ex vivo experiments. These experiments are performed at the self group facilities.

Working topics:

(1) Finding natural molecules with anti-inflammatory activity

(2) Finding natural molecules with anti-diabetic activity

(3) Finding matrix metalloproteinase (MMP) inhibitors

(4) Development of methodologies/computational tools for improving the prediction of the bioactivity of small molecules

(5) Development of methodologies/computational tools for predicting new uses for existing drugs or molecules that are abundant in by-products of natural origin

(6) Prediction of new inhibitors of the main protease of SARS-CoV-2

(7) Analysis of SARS-CoV-2 mutations


Available technology

We have a license for using the Small-Molecule Drug Discovery Suite from Schrödinger for commercial (i.e., profit) uses. Moreover, we have access to the drug discovery suites from OpenEye and Cresset (although the use of these two suites is restricted to noncommercial research). We have also an in-house database with around 225.000 natural molecules where each one is labeled with the natural sources from where they can be obtained and, therefore, we can easily make smallest databases with natural molecules obtained from particular ecosystems (e.g., marine, mediterranean, etc.).

Additionally, we are able to validate our in silico predictions using cell cultures and animal models. We use several in vitro techniques such as: transactivation assays (gene reporter), competitive binding (ELISA), BRET assay, EMSA, siRNA, Western-blotting, Q-PCR and enzymatic assays. Furthermore, we also use in vivo assays (mouse and rat) to study the metabolism as well as the effect of the natural products on pathologies as inflammation, diabetes, etc. 

In order to ensure the highest quality in research, our research group has the ISO 9001 certification including all research, development, innovation, knowledge and technology transfer activities. More information on quality management is available in the URV web Research Quality.


Successful stories of our research

Our work for the cosmetic company Provital S.A. leads to the development of two cosmetic ingredients: (1) MELAVOID™ (a depigmentant which prevents spots and treats uneven skin tone); and (2) AQUAXTREM™ (that stimulates the hydration mechanisms of the skin). Both ingredients are already at the market as part of different cosmetic products. Moreover, MELAVOID™ was awarded with the 1st prize in the category "Most innovative raw material" during the BSB Innovation Prize ceremonies (In-Cosmetics Paris 2013).

Former PhD students in our group are currently working in several drug-discovery companies (e.g. Intelligent Pharma) and at the National Cancer Institute at U.S.A.

Download a brief pdf document containing our research profile.