The study has focused “on the role of glycosidases”, key to digest carbohydrates, to control infections by pathogens, or the antibacterial defense
A multidisciplinary study of the research group in Computational Biochemistry from the Universitat Jaume I (UJI) of Castellón, in collaboration with groups from universities in Canada and the United Kingdom, has designed small molecules that are able to bind to and inhibit the activity of enzymes in infectious processes. The conclusions of this work, developed in conjunction with Simon Fraser University and the University of Saint Andrews, have been published in the journal Nature Communications, according to has informed the UJI in a press release.
research has shown how new molecules, “similar to carbohydrates but in small dimensions”, are bound to the enzymes responsible for the degradation of these, the glucosidases. “We have synthesized new molecules, we have taken measures of their inhibitory activity, we have obtained structures by X-ray diffraction, and we have done computer simulations on the entire process”, explains the director of the group of Computational Biochemistry, Vicent Moliner. The results have demonstrated the ability of these new molecules to inhibit the activity of this particular type of enzymes glycosidases.
Researchers from the Universitat Jaume I who have participated. A. Q. UJI
Miller, professor of Physical Chemistry at the UJI considers that this study “may represent the first step for the design of new drugs”, given that the glycosidases are not only critical enzymes to digest carbohydrates, but are also key players in infection by pathogens, antibacterial defense, and many other cellular processes essential.
The data obtained by means of “computational simulations” match of experimental data with their colleagues in Canada and Uk and allow you to explain how to bind these inhibitors to the enzyme. “The study has allowed us to describe at the molecular level how it can inhibit the activity of a type of important enzymes, the glycosidases. The type of binding between these molecules and the enzyme is very strong, so that may be the germ of new drugs,” says Moliner.
a Collaborative experimental and theoretical
“The collaboration between groups experimental groups and theorists is, as recently stressed the Swedish Academy of Sciences on the occasion of the Nobel prize awards ceremony, the cornerstone for the development of knowledge. In addition, it is crucial for the researchers themselves, as that allows us to assemble the pieces of the puzzle that represents the set of results from different laboratories”, argues the researcher from the same group of the UJI Katarzyna Widerek.
Vicent Moliner is professor of Physical Chemistry at the Universitat Jaume I and principal investigator of the Group of Computational Biochemistry. Dr. Katarzyna Widerek is a researcher of the same group with contract Juan de la Cierva-Incorporación by the Ministry of Science, Innovation and Universities. The group is dedicated to the development and application of theoretical methods for the study of biological processes through simulations with computers of great features, adds the press release. Recently, this group of the UJI revealed how the enzymes in systems-related degenerative processes such as alzheimer’s disease.
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