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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 - Chemistry - UJI - Study
Moliner, professor of Physical 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...
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