QM/MM molecular dynamics study of the galactopyranose → galactofuranose reaction catalysed by Trypanosoma cruzi UDP-galactopyranose mutase

The enzyme UDP-Galactopyranose Mutase (UGM) catalyses the conversion of galactopyranose into galactofuranose. It is known to be critical for the survival and proliferation of several pathogenic agents, both prokaryotic and eukaryotic. Among them is Trypanosoma cruzi, the parasite responsible for Cha...

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Published in:PloS one 2014-10, Vol.9 (10), p.e109559-e109559
Main Authors: Pierdominici-Sottile, Gustavo, Cossio Pérez, Rodrigo, Galindo, Johan F, Palma, Juliana
Format: Article
Language:English
Subjects:
Biochemistry
Biology and Life Sciences
Catalysis
Chagas disease
Chemical properties
Dehydrogenases
Dihydrofolate reductase
Drug development
Drugs
Enzymes
Free energy
Galactose - metabolism
Intramolecular Transferases - metabolism
Ligands
Mammals
Molecular dynamics
Molecular Dynamics Simulation
Parasites
Pathogens
Protozoa
Quantum Theory
Studies
Substrate Specificity
Trypanosoma cruzi
Trypanosoma cruzi - metabolism
Vector-borne diseases
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cited_by cdi_FETCH-LOGICAL-c692t-b753ed5751f1c3ee8ccae80b4060edc43b5168e2c93092d5fc79f3da8adc007b3
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description The enzyme UDP-Galactopyranose Mutase (UGM) catalyses the conversion of galactopyranose into galactofuranose. It is known to be critical for the survival and proliferation of several pathogenic agents, both prokaryotic and eukaryotic. Among them is Trypanosoma cruzi, the parasite responsible for Chagas' disease. Since the enzyme is not present in mammals, it appears as a promising target for the design of drugs to treat this illness. A precise knowledge of the mechanism of the catalysed reaction would be crucial to assist in such design. In this article we present a detailed study of all the putative steps of the mechanism. The study is based on QM/MM free energy calculations along properly selected reaction coordinates, and on the analysis of the main structural changes and interactions taking place at every step. The results are discussed in connection with the experimental evidence and previous theoretical studies.
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subjects Biochemistry
Biology and Life Sciences
Catalysis
Chagas disease
Chemical properties
Dehydrogenases
Dihydrofolate reductase
Drug development
Drugs
Enzymes
Free energy
Galactose - metabolism
Intramolecular Transferases - metabolism
Ligands
Mammals
Molecular dynamics
Molecular Dynamics Simulation
Parasites
Pathogens
Protozoa
Quantum Theory
Studies
Substrate Specificity
Trypanosoma cruzi
Trypanosoma cruzi - metabolism
Vector-borne diseases
title QM/MM molecular dynamics study of the galactopyranose → galactofuranose reaction catalysed by Trypanosoma cruzi UDP-galactopyranose mutase
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