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dc.contributor.author
Gutierrez, Lucas Joel  
dc.contributor.author
Angelina, Emilio Luis  
dc.contributor.author
Gyebrovszki, Andrea  
dc.contributor.author
Fülöp, Livia  
dc.contributor.author
Peruchena, Nelida Maria  
dc.contributor.author
Baldoni, Hector Armando  
dc.contributor.author
Penke, Botond  
dc.contributor.author
Enriz, Ricardo Daniel  
dc.date.available
2018-03-16T19:23:09Z  
dc.date.issued
2016-03  
dc.identifier.citation
Gutierrez, Lucas Joel; Angelina, Emilio Luis; Gyebrovszki, Andrea; Fülöp, Livia; Peruchena, Nelida Maria; et al.; New small-size peptides modulators of the exosite of BACE1 obtained from a structure-based design; Taylor & Francis; Journal Of Biomolecular Structure & Dynamics; 35; 2; 3-2016; 413-426  
dc.identifier.issn
0739-1102  
dc.identifier.uri
http://hdl.handle.net/11336/39134  
dc.description.abstract
We report here two new small-size peptides acting as modulators of the β-site APP cleaving enzyme 1 (BACE1) exosite. Ac-YPYFDPL-NH2 and Ac-YPYDIPL-NH2 displayed a moderate but significant inhibitory effect on BACE1. These peptides were obtained from a molecular modeling study. By combining MD simulations with ab initio and DFT calculations, a simple and generally applicable procedure to evaluate the binding energies of small-size peptides interacting with the exosite of the BACE1 is reported here. The structural aspects obtained for the different complexes were analyzed providing a clear picture about the binding interactions of these peptides. These interactions have been investigated within the framework of the density functional theory and the quantum theory of atoms in molecules using a reduced model. Although the approach used here was traditionally applied to the study of noncovalent interactions in small molecules complexes in gas phase, we show, through in this work, that this methodology is also a very powerful tool for the study of biomolecular complexes, providing a very detailed description of the binding event of peptides modulators at the exosite of BACE1.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Taylor & Francis  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Alzheimer’S Disease  
dc.subject
Exosite-Modulators  
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Molecular Modeling  
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Molecular Simulations  
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Β-Secretase  
dc.subject.classification
Otras Ciencias Químicas  
dc.subject.classification
Ciencias Químicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
New small-size peptides modulators of the exosite of BACE1 obtained from a structure-based design  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-03-09T18:46:11Z  
dc.identifier.eissn
1538-0254  
dc.journal.volume
35  
dc.journal.number
2  
dc.journal.pagination
413-426  
dc.journal.pais
Estados Unidos  
dc.description.fil
Fil: Gutierrez, Lucas Joel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina  
dc.description.fil
Fil: Angelina, Emilio Luis. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.description.fil
Fil: Gyebrovszki, Andrea. University of Szeged. Department of Medical Chemistry; Hungría  
dc.description.fil
Fil: Fülöp, Livia. University of Szeged. Department of Medical Chemistry; Hungría  
dc.description.fil
Fil: Peruchena, Nelida Maria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina  
dc.description.fil
Fil: Baldoni, Hector Armando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis ; Argentina  
dc.description.fil
Fil: Penke, Botond. University of Szeged. Department of Medical Chemistry; Hungría  
dc.description.fil
Fil: Enriz, Ricardo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina  
dc.journal.title
Journal Of Biomolecular Structure & Dynamics  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1080/07391102.2016.1145143  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/full/10.1080/07391102.2016.1145143