They design small molecules that inhibit enzymes in infectious processes

They design small molecules that inhibit enzymes in infectious processes https://i2.wp.com/www.eresviral.com/wp-content/uploads/2018/11/Diseñan-pequeñas-moléculas-que-inhiben-las-enzimas-en-procesos-infecciosos.jpg?fit=164%2C146&ssl=1

They design small molecules that inhibit enzymes in infectious processes







A multidisciplinary study of the Research Group in Computational Biochemistry of the Universitat Jaume I (UJI) (Spain), in collaboration with groups of universities in Canada and the United Kingdom, has designed small molecules that are able to bind and inhibit the activity of enzymes in infectious processes. The conclusions of this work, developed together with Simon Fraser University and the University of Saint Andrews, have been published in the journal Nature Communications.



Research has shown how new molecules, similar to carbohydrates but of small dimensions, are linked to the enzymes responsible for the degradation of these, the glucosidases. "We have synthesized new molecules, we have taken measurements of their inhibitory activity, we have obtained structures by means of X-ray diffraction and we have done computational simulations on the whole process", explains the director of the Computational Biochemistry group, Vicent Moliner. The results have demonstrated the ability of these new molecules to inhibit the activity of this particular type of glycosidase enzymes.



Moliner, professor of Physical Chemistry at the UJI, believes that this study "may represent the first step for the design of new drugs", since glycosidases are not only critical enzymes for digesting carbohydrates, but are also key players in the infection by pathogens, in antibacterial defense and many other essential cellular processes.







Molecule. (Image: UJI)



The data obtained by computational simulations coincide with the experimental data of their colleagues in Canada and the United Kingdom and allow us to explain how these inhibitors bind to the enzyme. "The study has allowed us to describe at a molecular level how the activity of a type of important enzyme, glycosidases, can be inhibited. The type of union between these molecules and the enzyme is very strong, so they can be the germ of new drugs, "says Moliner.



"The collaboration between experimental groups and theoretical groups is, as recently highlighted by the Swedish Academy of Sciences on the occasion of the awarding of Nobel prizes, the pillar for the development of knowledge. In addition, it is crucial for the researchers themselves, since it allows the pieces of the puzzle that represent the set of results from different laboratories to be put together, "argues researcher from the same UJI group Katarzyna Świderek.



Vicent Moliner is Professor of Physical Chemistry at the Universitat Jaume I and principal investigator of the Computational Biochemistry Group. Dr. Katarzyna Świderek is a researcher in the same group with the Juan de la Cierva-Incorporation contract, under the responsibility of 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 high-performance computers. Recently, this group from the UJI revealed how enzymes work in systems related to degenerative processes such as Alzheimer's disease. (Source: UJI / DICYT)

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