Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study

Autores
Petruk, Ariel Alcides; Marti, Marcelo Adrian; Alvarez, Rosa Maria Susana
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The structure and dynamics of thyroxine (T4), distal and proximal conformers of 3',3,5-triiodo-L-thyronine (T3d and T3p), and 3,5-diiodo-L- thyronine (T2) upon interaction with DMPC membranes were analyzed by means of molecular dynamics simulations. The locations, the more stable orientations, and the structural changes adopted by the hormones in the lipid medium evidence that the progressive iodine substitution on the β ring lowers both the possibility of penetration and the transversal mobility in the membrane. However, the results obtained for T3d show that the number of iodine atoms in the molecule is not the only relevant factor in the hormone behavior but also the orientation of the single iodine substitution. The electrostatic interactions between the zwitterion group of the hormones with specific groups in the hydrophilic region of the membrane as well as the organization of the alkyl chains around the aromatic β ring of the hormone were evaluated in terms of several radial distribution functions. © 2009 American Chemical Society.
Fil: Petruk, Ariel Alcides. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto Superior de Investigaciones Biológicas. Universidad Nacional de Tucumán. Instituto Superior de Investigaciones Biológicas; Argentina
Fil: Marti, Marcelo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina
Fil: Alvarez, Rosa Maria Susana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto Superior de Investigaciones Biológicas. Universidad Nacional de Tucumán. Instituto Superior de Investigaciones Biológicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Materia
Thyroid Hormone
Membrane
Molecular Dynamic
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/65831
Acceder
id CONICETDig_6aeb99c0c8a9cd3e8211c92454e0c48b
oai_identifier_str oai:ri.conicet.gov.ar:11336/65831
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Thyroid hormone interactions with dmpc bilayers. A molecular dynamics studyPetruk, Ariel AlcidesMarti, Marcelo AdrianAlvarez, Rosa Maria SusanaThyroid HormoneMembraneMolecular Dynamichttps://purl.org/becyt/ford/1.6https://purl.org/becyt/ford/1The structure and dynamics of thyroxine (T4), distal and proximal conformers of 3',3,5-triiodo-L-thyronine (T3d and T3p), and 3,5-diiodo-L- thyronine (T2) upon interaction with DMPC membranes were analyzed by means of molecular dynamics simulations. The locations, the more stable orientations, and the structural changes adopted by the hormones in the lipid medium evidence that the progressive iodine substitution on the β ring lowers both the possibility of penetration and the transversal mobility in the membrane. However, the results obtained for T3d show that the number of iodine atoms in the molecule is not the only relevant factor in the hormone behavior but also the orientation of the single iodine substitution. The electrostatic interactions between the zwitterion group of the hormones with specific groups in the hydrophilic region of the membrane as well as the organization of the alkyl chains around the aromatic β ring of the hormone were evaluated in terms of several radial distribution functions. © 2009 American Chemical Society.Fil: Petruk, Ariel Alcides. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto Superior de Investigaciones Biológicas. Universidad Nacional de Tucumán. Instituto Superior de Investigaciones Biológicas; ArgentinaFil: Marti, Marcelo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; ArgentinaFil: Alvarez, Rosa Maria Susana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto Superior de Investigaciones Biológicas. Universidad Nacional de Tucumán. Instituto Superior de Investigaciones Biológicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaAmerican Chemical Society2009-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/65831Petruk, Ariel Alcides; Marti, Marcelo Adrian; Alvarez, Rosa Maria Susana; Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study; American Chemical Society; Journal of Physical Chemistry B; 113; 40; 12-2009; 13357-133641089-5647CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp9055522info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp9055522info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:10:47Zoai:ri.conicet.gov.ar:11336/65831instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 10:10:47.961CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study
title Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study
spellingShingle Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study
Petruk, Ariel Alcides
Thyroid Hormone
Membrane
Molecular Dynamic
title_short Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study
title_full Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study
title_fullStr Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study
title_full_unstemmed Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study
title_sort Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study
dc.creator.none.fl_str_mv Petruk, Ariel Alcides
Marti, Marcelo Adrian
Alvarez, Rosa Maria Susana
author Petruk, Ariel Alcides
author_facet Petruk, Ariel Alcides
Marti, Marcelo Adrian
Alvarez, Rosa Maria Susana
author_role author
author2 Marti, Marcelo Adrian
Alvarez, Rosa Maria Susana
author2_role author
author
dc.subject.none.fl_str_mv Thyroid Hormone
Membrane
Molecular Dynamic
topic Thyroid Hormone
Membrane
Molecular Dynamic
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.6
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The structure and dynamics of thyroxine (T4), distal and proximal conformers of 3',3,5-triiodo-L-thyronine (T3d and T3p), and 3,5-diiodo-L- thyronine (T2) upon interaction with DMPC membranes were analyzed by means of molecular dynamics simulations. The locations, the more stable orientations, and the structural changes adopted by the hormones in the lipid medium evidence that the progressive iodine substitution on the β ring lowers both the possibility of penetration and the transversal mobility in the membrane. However, the results obtained for T3d show that the number of iodine atoms in the molecule is not the only relevant factor in the hormone behavior but also the orientation of the single iodine substitution. The electrostatic interactions between the zwitterion group of the hormones with specific groups in the hydrophilic region of the membrane as well as the organization of the alkyl chains around the aromatic β ring of the hormone were evaluated in terms of several radial distribution functions. © 2009 American Chemical Society.
Fil: Petruk, Ariel Alcides. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto Superior de Investigaciones Biológicas. Universidad Nacional de Tucumán. Instituto Superior de Investigaciones Biológicas; Argentina
Fil: Marti, Marcelo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina
Fil: Alvarez, Rosa Maria Susana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto Superior de Investigaciones Biológicas. Universidad Nacional de Tucumán. Instituto Superior de Investigaciones Biológicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
description The structure and dynamics of thyroxine (T4), distal and proximal conformers of 3',3,5-triiodo-L-thyronine (T3d and T3p), and 3,5-diiodo-L- thyronine (T2) upon interaction with DMPC membranes were analyzed by means of molecular dynamics simulations. The locations, the more stable orientations, and the structural changes adopted by the hormones in the lipid medium evidence that the progressive iodine substitution on the β ring lowers both the possibility of penetration and the transversal mobility in the membrane. However, the results obtained for T3d show that the number of iodine atoms in the molecule is not the only relevant factor in the hormone behavior but also the orientation of the single iodine substitution. The electrostatic interactions between the zwitterion group of the hormones with specific groups in the hydrophilic region of the membrane as well as the organization of the alkyl chains around the aromatic β ring of the hormone were evaluated in terms of several radial distribution functions. © 2009 American Chemical Society.
publishDate 2009
dc.date.none.fl_str_mv 2009-12
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/65831
Petruk, Ariel Alcides; Marti, Marcelo Adrian; Alvarez, Rosa Maria Susana; Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study; American Chemical Society; Journal of Physical Chemistry B; 113; 40; 12-2009; 13357-13364
1089-5647
CONICET Digital
CONICET
url http://hdl.handle.net/11336/65831
identifier_str_mv Petruk, Ariel Alcides; Marti, Marcelo Adrian; Alvarez, Rosa Maria Susana; Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study; American Chemical Society; Journal of Physical Chemistry B; 113; 40; 12-2009; 13357-13364
1089-5647
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp9055522
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp9055522
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842270132498333696
score 13.13397

Publicaciones similares