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• W1714751522 abstract "During the past century, several epidemics of human African trypanosomiasis, a deadly disease caused by the protist Trypanosoma brucei , have afflicted sub‐Saharan Africa. Over 10 000 new victims are reported each year, with hundreds of thousands more at risk. As current drug treatments are either highly toxic or ineffective, novel trypanocides are urgently needed. The T. brucei galactose synthesis pathway is one potential therapeutic target. Although galactose is essential for T. brucei survival, the parasite lacks the transporters required to intake galactose from the environment. UDP‐galactose 4′‐epimerase ( Tb GalE) is responsible for the epimerization of UDP‐glucose to UDP‐galactose and is therefore of great interest to medicinal chemists. Using molecular dynamics simulations, we investigate the atomistic motions of Tb GalE in both the apo and holo states. The sampled conformations and protein dynamics depend not only on the presence of a UDP‐sugar ligand, but also on the chirality of the UDP‐sugar C4 atom. This dependence provides important insights into Tb GalE function and may help guide future computer‐aided drug discovery efforts targeting this protein." @default.
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• W1714751522 date "2012-05-02" @default.
• W1714751522 modified "2023-10-09" @default.
• W1714751522 title "The Molecular Dynamics of<i>Trypanosoma brucei</i>UDP‐Galactose 4′‐Epimerase: A Drug Target for African Sleeping Sickness" @default.
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• W1714751522 doi "https://doi.org/10.1111/j.1747-0285.2012.01392.x" @default.
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