A Quantum Mechanics / Molecular Mechanics Study of the Protein-Ligand Interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline
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comunitat-uji-handle2:10234/7013
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Title
A Quantum Mechanics / Molecular Mechanics Study of the Protein-Ligand Interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazolineAuthor (s)
Date
2008Publisher
American Chemical SocietyISSN
15206106Type
info:eu-repo/semantics/articleVersion
info:eu-repo/semantics/publishedVersionSubject
Abstract
O-glycoprotein 2-acetamino-2-deoxy-β-D-glucopyranosidase (O-GlcNAcase)
hydrolyzes 2-acetamido-2-deoxy-β-D-glucopyranose (O-GlcNAc) residues of serine/threonine
residues of modified proteins. O-GlcNAc is present in ... [+]
O-glycoprotein 2-acetamino-2-deoxy-β-D-glucopyranosidase (O-GlcNAcase)
hydrolyzes 2-acetamido-2-deoxy-β-D-glucopyranose (O-GlcNAc) residues of serine/threonine
residues of modified proteins. O-GlcNAc is present in many intracellular proteins and appears
to have a role in the etiology of several diseases including cancer, Alzheimer’s disease, and
type II diabetes. In this work, we have carried out molecular dynamics (MD) simulations
using a hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) approach, to determine
the binding of two potent inhibitors, PUGNAc and NAG, with a bacterial O-GlcNAcase. The
results of these simulations show that Asp-401, Asp-298 and Asp-297 residues play an
important role in the protein-inhibitor interactions. These results might be useful to design
compounds with more interesting inhibitory activity on the basis of its three-dimensional
structure [-]
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