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Updated: Jan 31, 2026

Establishment of Larval Zebrafish as an Animal Model to Investigate Trypanosoma cruzi Motility In Vivo
Published on: September 30, 2017
Molecular Dynamics Simulations of Substrate Release from Trypanosoma cruzi UDP-Galactopyranose Mutase
Rodrigo Cossio-Pérez1, Gustavo Pierdominici-Sottile1, Pablo Sobrado2
1Departamento de Ciencia y Tecnología , Universidad Nacional de Quilmes , CONICET, Bernal , Buenos Aires B1876BXD , Argentina.
Abstract:
The enzyme UDP-galactopyranose mutase (UGM) represents a promising drug target for the treatment of infections with Trypanosoma cruzi. We have computed the Potential of Mean Force for the release of UDP-galactopyranose from UGM, using Umbrella Sampling simulations. The simulations revealed the conformational changes that both substrate and enzyme undergo during the process. It was determined that the galactopyranose portion of the substrate is highly mobile and that the opening/closing of the active site occurs in stages. Previously uncharacterized interactions with highly conserved residues were also identified. These findings provide new pieces of information that contribute to the rational design of drugs against T. cruzi.
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