Functioning of enzymes for the design of new drugs



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## Functioning of enzymes for the design of new drugs The research has focused on a system related to degenerative processes such as Alzheimer's disease and has been on the cover of the Journal of the American Chemical Society

17/09/2018 |
SCP

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A study by the Research Group in Computational Biochemistry of the Universitat Jaume I (UJI) has shown that the activity of enzymes does not depend on mechanical properties, but rather on electrostatic properties. Scientists believe that this conclusion opens up new possibilities for the use of enzymes in areas such as biomedicine, for the design of new drugs, but it can also be crucial in biotechnology for the design of artificial enzymes for industrial processes that are more respectful with the environment. The results of this research have been published in the *Journal of the American Chemical Society*, in which it appeared on the cover.

The data obtained by computational simulations by the research group led by Professor of Physical Chemistry Vicent Moliner coincide with experimental data obtained in other research groups in the United States, but differ in their interpretation. “The study has allowed us to describe at the molecular level the activity of an important enzyme, glycine N-methyltransferase, related to degenerative processes such as dementia or Alzheimer's disease. Enzymes create a local electric field that accelerates the chemical reactions that take place in living beings”, explains Moliner.

"Understanding the basic principles of the functioning of enzymes allows not only to understand how living organisms work, but also to know in depth the mechanism by which many diseases deteriorate them, or even kill them", argues Katarzyna Świderek, a researcher of the same group of the UJI.

In addition to its prominent publication in the *Journal of the American Chemical Society* and having been selected as a spotlight by the editors, the work has received recognition from the Spanish Biophysics Society when it was selected as the article of the month in *Biofísica Magazine*. In parallel, the study led by Moliner has been included in the website F1000, in which prestigious academics propose the most impressive articles internationally.

Vicent Moliner is Professor of Physical Chemistry at the Universitat Jaume I and main researcher of the Computational Biochemistry Group. Dr. Katarzyna Świderek is a researcher in the same group with a Juan de la Cierva-Incorporation contract, under the responsibility of the Spanish 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.

K. Świderek, I. Tuñón, I. H. Williams,V. Moliner "Insights on the origin of catalysis on glycine N-methyltransferase from computational modelling" J. Am. Chem. Soc. 140, 4327–4334, (2018). DOI: 10.1021/jacs.7b13655

JACS Spotlights (J. Am. Chem. Soc. 2018, 140, 3809−3809), Highlights in the Biofisica Magazine (http://biofisica.info/topics/highlighted-papers/highlights2018/), Selected in the F1000Prime Highlights (<https://f1000.com/prime/732715263>)

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