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A multidisciplinary study by the Computer Biochemistry Research Group of the Universitat Jaume I (UJI) and collaborators have designed small molecules that are able to bond with and inhibit the activity of enzymes in infectious diseases. The conclusions of this work, developed together with the Simon Fraser University of Saint Andrews, have been published in the journal Nature Communications.

The research has showed how new molecules, similar to carbohydrates but smaller, bond with the enzymes that are responsible for their degradation, glucosidases. "We have synthesised new molecules, taken new measurements of their inhibitory activity, obtained structures by way of X-ray diffraction and then conducted computer simulations on the whole process," explains the head of the Computer Biochemistry group, Vicent Moliner. Results have showed the capacity of these new molecules to inhibit the activity of this specific type of glycoside enzymes.

Moliner, professor of Â鶹ÒùÔºical Chemistry at the UJI, believes that this study 'may represent the first step for designing new medicines," as glycosides are not only essential enzymes to digest carbohydrates, but they are also key actors in infections caused by pathogens, in anti-bacterial defence and many other vital cellular processes.

The data obtained through computer simulations coincide with the experimental data of their colleagues in Canada and the United Kingdom and make it possible to explain how these inhibitors bond with the enzyme. "The study has made it possible to describe on a molecular level how to inhibit the activity of an important type of enzymes, glycosides. The type of union between these molecules and the enzyme is very strong, so they may be the seed for new medicines," says Moliner.

Experimental and theoretical collaboration

"Collaboration among experimental and theoretical groups is, as the Swedish Academy of Sciences recently highlighted during the Nobel prize-giving ceremony, the pillar for developing knowledge. Furthermore, it is crucial for the researchers themselves, as it enables them to join the pieces of the puzzle that are the many results from different laboratories," adds researcher of the same UJI group, Katarzyna Åšwiderek.

Vicent Moliner is professor of Â鶹ÒùÔºical Chemistry at the Universitat Jaume I and head researcher of the Computer Biochemistry Group. Doctor Katarzyna Åšwiderek is a researcher in the same group with a Juan de la Cierva contract, awarded by the Department of Science, Innovation and Universities. The group develops and applies theoretical methods for study of biological processes through simulations with high-performance computers. Recently, this UJI group revealed how enzymes work in systems related to degenerative processes such as Alzheimer's disease.