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dc.contributor.author
Wood, Irene
dc.contributor.author
Martini, María Florencia
dc.contributor.author
Pickholz, Mónica Andrea
dc.date.available
2015-09-22T17:11:21Z
dc.date.issued
2013-06
dc.identifier.citation
Wood, Irene; Martini, María Florencia; Pickholz, Mónica Andrea; Similarities and differences of serotonin and its precursors in their interactions with model membranes studied by molecular dynamics simulation; Elsevier Science; Journal Of Molecular Structure; 1045; 6-2013; 124-130
dc.identifier.issn
0022-2860
dc.identifier.uri
http://hdl.handle.net/11336/2026
dc.description.abstract
In this work, we report a Molecular Dynamics (MD) simulations study of relevant biological molecules as serotonin (neutral and protonated) and its precursors, tryptophan and 5-hydroxy-tryptophan, in a fully hydrated bilayer of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidyl-choline (POPC). The simulations were carried out at the fluid lamellar phase of POPC at constant pressure and temperature conditions. Two guest molecules of each type were initially placed at the water phase. We have analyzed, the main localization, preferential orientation and specific interactions of the guest molecules within the bilayer. During the simulation run, the four molecules were preferentially found at the water-lipid interphase. We found that the interactions that stabilized the systems are essentially hydrogen bonds, salt bridges and cation-π. None of the guest molecules have access to the hydrophobic region of the bilayer. Besides, zwitterionic molecules have access to the water phase, while protonated serotonin is anchored in the interphase. Even taking into account that these simulations were done using a model membrane, our results suggest that the studied molecules could not cross the blood brain barrier by diffusion. These results are in good agreement with works that show that serotonin and Trp do not cross the BBB by simple diffusion.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
Lipid Membranes
dc.subject
Serotonine
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Trypthopan
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Interaction
dc.subject.classification
Biofísica
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Ciencias Biológicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Similarities and differences of serotonin and its precursors in their interactions with model membranes studied by molecular dynamics simulation
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-03-30 10:35:44.97925-03
dc.journal.volume
1045
dc.journal.pagination
124-130
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Wood, Irene. Universidad de Buenos Aires. Facultad de Farmacia y Bioquimica. Departamento de Tecnologia Farmaceutica; Argentina;
dc.description.fil
Fil: Martini, María Florencia. Universidad de Buenos Aires. Facultad de Farmacia y Bioquimica. Departamento de Tecnologia Farmaceutica; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina;
dc.description.fil
Fil: Pickholz, Mónica Andrea. Universidad de Buenos Aires. Facultad de Farmacia y Bioquimica. Departamento de Tecnologia Farmaceutica; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina;
dc.journal.title
Journal Of Molecular Structure
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.molstruc.2013.04.011


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