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dc.contributor.author
Wood, Irene
dc.contributor.author
Pickholz, Mónica Andrea
dc.date.available
2018-06-06T15:06:45Z
dc.date.issued
2016-09
dc.identifier.citation
Wood, Irene; Pickholz, Mónica Andrea; Naratriptan aggregation in lipid bilayers: perspectives from molecular dynamics simulations; Springer; Journal of Molecular Modeling; 22; 9; 9-2016; 1-9
dc.identifier.issn
1610-2940
dc.identifier.uri
http://hdl.handle.net/11336/47470
dc.description.abstract
In order to understand the interaction between naratriptan and a fully hydrated bilayer of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidyl-choline (POPC), we carried out molecular dynamics simulations. The simulations were performed considering neutral and protonated ionization states, starting from different initial conditions. At physiological pH, the protonated state of naratriptan is predominant. It is expected that neutral compounds could have larger membrane partition than charged compounds. However, for the specific case of triptans, it is difficult to study neutral species in membranes experimentally, making computer simulations an interesting tool. When the naratriptan molecules were originally placed in water, they partitioned between the bilayer/water interface and water phase, as has been described for similar compounds. From this condition, the drugs displayed low access to the hydrophobic environment, with no significant effects on bilayer organization. The molecules anchored in the interface, due mainly to the barrier function of the polar and oriented lipid heads. On the other hand, when placed inside the bilayer, both neutral and protonated naratriptan showed self-aggregation in the lipid tail environment. In particular, the protonated species exhibited a pore-like structure, dragging water through this environment.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Lipid Bilayer
dc.subject
Molecular Dynamics
dc.subject
Naratriptan
dc.subject
Popc
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Naratriptan aggregation in lipid bilayers: perspectives from molecular dynamics simulations
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-06-06T13:38:13Z
dc.journal.volume
22
dc.journal.number
9
dc.journal.pagination
1-9
dc.journal.pais
Alemania
dc.journal.ciudad
Berlin
dc.description.fil
Fil: Wood, Irene. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Nanobiotecnología. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Instituto de Nanobiotecnología; Argentina
dc.description.fil
Fil: Pickholz, Mónica Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Nanobiotecnología. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Instituto de Nanobiotecnología; Argentina
dc.journal.title
Journal of Molecular Modeling
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1007/s00894-016-3096-8
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs00894-016-3096-8
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