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A Quantum Mechanics / Molecular Mechanics Study of the Protein-Ligand Interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline
dc.contributor.author | Moliner, Vicent | |
dc.contributor.author | Nahum Alves, Cláudio | |
dc.contributor.author | Lameira, Jerônimo | |
dc.contributor.author | Martí Forés, Sergio | |
dc.contributor.author | Kanaan Izquierdo, Natalia | |
dc.contributor.author | Tuñón, Iñaki | |
dc.date.accessioned | 2011-01-28T18:37:14Z | |
dc.date.available | 2011-01-28T18:37:14Z | |
dc.date.issued | 2008 | |
dc.identifier.issn | 15206106 | |
dc.identifier.uri | http://hdl.handle.net/10234/20454 | |
dc.description.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 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 | |
dc.format.extent | 14260-14266 | |
dc.language.iso | eng | |
dc.publisher | American Chemical Society | |
dc.relation.isPartOfSeries | The Journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical; 112 | |
dc.rights.uri | http://rightsstatements.org/vocab/CNE/1.0/ | * |
dc.subject | PUGNAc | |
dc.subject | NAG-thiazoline | |
dc.subject | Quantum mechanical/molecular mechanical(QM/MM) | |
dc.subject | Molecular dynamics (MD) | |
dc.subject | DFT/B3LYP/MM | |
dc.subject.other | Fisicoquímica | |
dc.title | A Quantum Mechanics / Molecular Mechanics Study of the Protein-Ligand Interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline | |
dc.type | info:eu-repo/semantics/article | |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
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