Molecular Dynamics Study of the Interaction of Arginine with Phosphatidylcholine and Phosphatidylethanolamine Bilayers

Autores
Herrera, Fernando Enrique; Bouchet, Ana María; Lairion, Fabiana Norma; Disalvo, Edgardo Anibal; Pantano, Sergio
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, the differential interaction of zwitterionic arginines with fully hydrated dimyristoylphosphatidylcholine (DMPC) and dimyristoylphosphatidylethanolamine (DMPE) bilayers was analyzed by molecular dynamics simulations. In both systems arginine binds to lipids with the carboxylate moiety oriented towards the aqueous phase, in agreement with previous experimental determinations of zeta potential of DMPC and DMPE liposomes.The guanidinium groups are found at different depths within the bilayers indicating that some arginines are buried, especially in DMPE. We observe, in the DMPE system, that the strongest interaction occurs between the guanidinium group and the carbonyl oxygen of the lipid. In the case of DMPC membranes, the strongest interaction is found between the guanidinium groups of the arginines and the phosphate groups of the lipids. Unexpectedly, arginine zwitterions are hardly stabilized through the creation of hydrogen bonds (HB), either with water or with polar groups of the lipids. The mechanisms of interaction seem to be different in both membranes. In DMPE bilayers, arginines insert by breaking the inner HB network of the polar head groups, consequently increasing the occupied area per lipid molecule. In the DMPC bilayers the arginines insert by replacing the already present water molecules within the membrane, without significant effects on the area per lipid.
Fil: Herrera, Fernando Enrique. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bouchet, Ana María. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Lairion, Fabiana Norma. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica; Argentina
Fil: Disalvo, Edgardo Anibal. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pantano, Sergio. Instituto Pasteur de Montevideo. Laboratorio de Simuladores Biomoleculares; Uruguay
Materia
ARGININE
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:11336/273876
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Molecular Dynamics Study of the Interaction of Arginine with Phosphatidylcholine and Phosphatidylethanolamine BilayersHerrera, Fernando EnriqueBouchet, Ana MaríaLairion, Fabiana NormaDisalvo, Edgardo AnibalPantano, SergioARGININEhttps://purl.org/becyt/ford/1.6https://purl.org/becyt/ford/1In this work, the differential interaction of zwitterionic arginines with fully hydrated dimyristoylphosphatidylcholine (DMPC) and dimyristoylphosphatidylethanolamine (DMPE) bilayers was analyzed by molecular dynamics simulations. In both systems arginine binds to lipids with the carboxylate moiety oriented towards the aqueous phase, in agreement with previous experimental determinations of zeta potential of DMPC and DMPE liposomes.The guanidinium groups are found at different depths within the bilayers indicating that some arginines are buried, especially in DMPE. We observe, in the DMPE system, that the strongest interaction occurs between the guanidinium group and the carbonyl oxygen of the lipid. In the case of DMPC membranes, the strongest interaction is found between the guanidinium groups of the arginines and the phosphate groups of the lipids. Unexpectedly, arginine zwitterions are hardly stabilized through the creation of hydrogen bonds (HB), either with water or with polar groups of the lipids. The mechanisms of interaction seem to be different in both membranes. In DMPE bilayers, arginines insert by breaking the inner HB network of the polar head groups, consequently increasing the occupied area per lipid molecule. In the DMPC bilayers the arginines insert by replacing the already present water molecules within the membrane, without significant effects on the area per lipid.Fil: Herrera, Fernando Enrique. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Bouchet, Ana María. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Lairion, Fabiana Norma. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica; ArgentinaFil: Disalvo, Edgardo Anibal. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Pantano, Sergio. Instituto Pasteur de Montevideo. Laboratorio de Simuladores Biomoleculares; UruguayAmerican Chemical Society2012-03info: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/11336/273876Herrera, Fernando Enrique; Bouchet, Ana María; Lairion, Fabiana Norma; Disalvo, Edgardo Anibal; Pantano, Sergio; Molecular Dynamics Study of the Interaction of Arginine with Phosphatidylcholine and Phosphatidylethanolamine Bilayers; American Chemical Society; Journal of Physical Chemistry B; 116; 15; 3-2012; 4476-44831520-6106CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp2096357info:eu-repo/semantics/altIdentifier/doi/10.1021/jp2096357info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-29T12:32:29Zoai:ri.conicet.gov.ar:11336/273876instacron: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:34982025-10-29 12:32:29.851CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Molecular Dynamics Study of the Interaction of Arginine with Phosphatidylcholine and Phosphatidylethanolamine Bilayers
title Molecular Dynamics Study of the Interaction of Arginine with Phosphatidylcholine and Phosphatidylethanolamine Bilayers
spellingShingle Molecular Dynamics Study of the Interaction of Arginine with Phosphatidylcholine and Phosphatidylethanolamine Bilayers
Herrera, Fernando Enrique
ARGININE
title_short Molecular Dynamics Study of the Interaction of Arginine with Phosphatidylcholine and Phosphatidylethanolamine Bilayers
title_full Molecular Dynamics Study of the Interaction of Arginine with Phosphatidylcholine and Phosphatidylethanolamine Bilayers
title_fullStr Molecular Dynamics Study of the Interaction of Arginine with Phosphatidylcholine and Phosphatidylethanolamine Bilayers
title_full_unstemmed Molecular Dynamics Study of the Interaction of Arginine with Phosphatidylcholine and Phosphatidylethanolamine Bilayers
title_sort Molecular Dynamics Study of the Interaction of Arginine with Phosphatidylcholine and Phosphatidylethanolamine Bilayers
dc.creator.none.fl_str_mv Herrera, Fernando Enrique
Bouchet, Ana María
Lairion, Fabiana Norma
Disalvo, Edgardo Anibal
Pantano, Sergio
author Herrera, Fernando Enrique
author_facet Herrera, Fernando Enrique
Bouchet, Ana María
Lairion, Fabiana Norma
Disalvo, Edgardo Anibal
Pantano, Sergio
author_role author
author2 Bouchet, Ana María
Lairion, Fabiana Norma
Disalvo, Edgardo Anibal
Pantano, Sergio
author2_role author
author
author
author
dc.subject.none.fl_str_mv ARGININE
topic ARGININE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.6
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work, the differential interaction of zwitterionic arginines with fully hydrated dimyristoylphosphatidylcholine (DMPC) and dimyristoylphosphatidylethanolamine (DMPE) bilayers was analyzed by molecular dynamics simulations. In both systems arginine binds to lipids with the carboxylate moiety oriented towards the aqueous phase, in agreement with previous experimental determinations of zeta potential of DMPC and DMPE liposomes.The guanidinium groups are found at different depths within the bilayers indicating that some arginines are buried, especially in DMPE. We observe, in the DMPE system, that the strongest interaction occurs between the guanidinium group and the carbonyl oxygen of the lipid. In the case of DMPC membranes, the strongest interaction is found between the guanidinium groups of the arginines and the phosphate groups of the lipids. Unexpectedly, arginine zwitterions are hardly stabilized through the creation of hydrogen bonds (HB), either with water or with polar groups of the lipids. The mechanisms of interaction seem to be different in both membranes. In DMPE bilayers, arginines insert by breaking the inner HB network of the polar head groups, consequently increasing the occupied area per lipid molecule. In the DMPC bilayers the arginines insert by replacing the already present water molecules within the membrane, without significant effects on the area per lipid.
Fil: Herrera, Fernando Enrique. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bouchet, Ana María. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Lairion, Fabiana Norma. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica; Argentina
Fil: Disalvo, Edgardo Anibal. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pantano, Sergio. Instituto Pasteur de Montevideo. Laboratorio de Simuladores Biomoleculares; Uruguay
description In this work, the differential interaction of zwitterionic arginines with fully hydrated dimyristoylphosphatidylcholine (DMPC) and dimyristoylphosphatidylethanolamine (DMPE) bilayers was analyzed by molecular dynamics simulations. In both systems arginine binds to lipids with the carboxylate moiety oriented towards the aqueous phase, in agreement with previous experimental determinations of zeta potential of DMPC and DMPE liposomes.The guanidinium groups are found at different depths within the bilayers indicating that some arginines are buried, especially in DMPE. We observe, in the DMPE system, that the strongest interaction occurs between the guanidinium group and the carbonyl oxygen of the lipid. In the case of DMPC membranes, the strongest interaction is found between the guanidinium groups of the arginines and the phosphate groups of the lipids. Unexpectedly, arginine zwitterions are hardly stabilized through the creation of hydrogen bonds (HB), either with water or with polar groups of the lipids. The mechanisms of interaction seem to be different in both membranes. In DMPE bilayers, arginines insert by breaking the inner HB network of the polar head groups, consequently increasing the occupied area per lipid molecule. In the DMPC bilayers the arginines insert by replacing the already present water molecules within the membrane, without significant effects on the area per lipid.
publishDate 2012
dc.date.none.fl_str_mv 2012-03
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/11336/273876
Herrera, Fernando Enrique; Bouchet, Ana María; Lairion, Fabiana Norma; Disalvo, Edgardo Anibal; Pantano, Sergio; Molecular Dynamics Study of the Interaction of Arginine with Phosphatidylcholine and Phosphatidylethanolamine Bilayers; American Chemical Society; Journal of Physical Chemistry B; 116; 15; 3-2012; 4476-4483
1520-6106
CONICET Digital
CONICET
url http://hdl.handle.net/11336/273876
identifier_str_mv Herrera, Fernando Enrique; Bouchet, Ana María; Lairion, Fabiana Norma; Disalvo, Edgardo Anibal; Pantano, Sergio; Molecular Dynamics Study of the Interaction of Arginine with Phosphatidylcholine and Phosphatidylethanolamine Bilayers; American Chemical Society; Journal of Physical Chemistry B; 116; 15; 3-2012; 4476-4483
1520-6106
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp2096357
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp2096357
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
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score 13.10058

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