Nicotinamide and picolinamide in phospholipid monolayers

Autores
Martini, María Florencia; Disalvo, Edgardo Anibal; Pickholz, Mónica Andrea
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Molecular dynamics simulations have been performed to investigate the interactions between nicotinamide (NA) and picolinamide (PA) with Langmuir monolayers of zwitterionic lipids: dimyristoylphosphatidylcholine (DMPC) and di- myristoylphosphatidylethanolamine (DMPE). Our results for the DMPC monolayers show that both NA and PA molecules are essentially found at the lipid/water interface and present orientational disorder of the molecules. In the case of DMPE monolayers, the pyridine nitrogen seems to be located deeper inside the monolayer than the amide group, for both isomers, being the effect higher for PA. We have computed electrostatic surface potentials and found qualitatively goodagreement with experimental results. The different orientationand specific interactions of each molecule determine changesin the head orientation of the phospholipids, as the case of PAin DMPE monolayers, or in the orientation of the waterdipoles, as it is the case of PA in DMPC monolayers. Throughthese analyses, we were able to capture the maincontributions to the electrostatic potential in each system.
Fil: Martini, María Florencia. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Departamento de Tecnología Farmacéutica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay; Argentina
Fil: Disalvo, Edgardo Anibal. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pickholz, Mónica Andrea. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Departamento de Tecnología Farmacéutica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay; Argentina
Materia
LIPID MONOLAYERS
MOLECULAR DYNAMICS
NICOTINAMIDE
PICOLINAMIDE
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:11336/162030
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/162030
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Nicotinamide and picolinamide in phospholipid monolayersMartini, María FlorenciaDisalvo, Edgardo AnibalPickholz, Mónica AndreaLIPID MONOLAYERSMOLECULAR DYNAMICSNICOTINAMIDEPICOLINAMIDEhttps://purl.org/becyt/ford/1.6https://purl.org/becyt/ford/1Molecular dynamics simulations have been performed to investigate the interactions between nicotinamide (NA) and picolinamide (PA) with Langmuir monolayers of zwitterionic lipids: dimyristoylphosphatidylcholine (DMPC) and di- myristoylphosphatidylethanolamine (DMPE). Our results for the DMPC monolayers show that both NA and PA molecules are essentially found at the lipid/water interface and present orientational disorder of the molecules. In the case of DMPE monolayers, the pyridine nitrogen seems to be located deeper inside the monolayer than the amide group, for both isomers, being the effect higher for PA. We have computed electrostatic surface potentials and found qualitatively goodagreement with experimental results. The different orientationand specific interactions of each molecule determine changesin the head orientation of the phospholipids, as the case of PAin DMPE monolayers, or in the orientation of the waterdipoles, as it is the case of PA in DMPC monolayers. Throughthese analyses, we were able to capture the maincontributions to the electrostatic potential in each system.Fil: Martini, María Florencia. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Departamento de Tecnología Farmacéutica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay; ArgentinaFil: Disalvo, Edgardo Anibal. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Pickholz, Mónica Andrea. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Departamento de Tecnología Farmacéutica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay; ArgentinaJohn Wiley & Sons Inc.2012-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/162030Martini, María Florencia; Disalvo, Edgardo Anibal; Pickholz, Mónica Andrea; Nicotinamide and picolinamide in phospholipid monolayers; John Wiley & Sons Inc.; International Journal of Quantum Chemistry; 112; 20; 9-2012; 3289-32950020-7608CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/10.1002/qua.24124info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.24124info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:49:49Zoai:ri.conicet.gov.ar:11336/162030instacron: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:34982025-10-15 14:49:49.825CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Nicotinamide and picolinamide in phospholipid monolayers
title Nicotinamide and picolinamide in phospholipid monolayers
spellingShingle Nicotinamide and picolinamide in phospholipid monolayers
Martini, María Florencia
LIPID MONOLAYERS
MOLECULAR DYNAMICS
NICOTINAMIDE
PICOLINAMIDE
title_short Nicotinamide and picolinamide in phospholipid monolayers
title_full Nicotinamide and picolinamide in phospholipid monolayers
title_fullStr Nicotinamide and picolinamide in phospholipid monolayers
title_full_unstemmed Nicotinamide and picolinamide in phospholipid monolayers
title_sort Nicotinamide and picolinamide in phospholipid monolayers
dc.creator.none.fl_str_mv Martini, María Florencia
Disalvo, Edgardo Anibal
Pickholz, Mónica Andrea
author Martini, María Florencia
author_facet Martini, María Florencia
Disalvo, Edgardo Anibal
Pickholz, Mónica Andrea
author_role author
author2 Disalvo, Edgardo Anibal
Pickholz, Mónica Andrea
author2_role author
author
dc.subject.none.fl_str_mv LIPID MONOLAYERS
MOLECULAR DYNAMICS
NICOTINAMIDE
PICOLINAMIDE
topic LIPID MONOLAYERS
MOLECULAR DYNAMICS
NICOTINAMIDE
PICOLINAMIDE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.6
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Molecular dynamics simulations have been performed to investigate the interactions between nicotinamide (NA) and picolinamide (PA) with Langmuir monolayers of zwitterionic lipids: dimyristoylphosphatidylcholine (DMPC) and di- myristoylphosphatidylethanolamine (DMPE). Our results for the DMPC monolayers show that both NA and PA molecules are essentially found at the lipid/water interface and present orientational disorder of the molecules. In the case of DMPE monolayers, the pyridine nitrogen seems to be located deeper inside the monolayer than the amide group, for both isomers, being the effect higher for PA. We have computed electrostatic surface potentials and found qualitatively goodagreement with experimental results. The different orientationand specific interactions of each molecule determine changesin the head orientation of the phospholipids, as the case of PAin DMPE monolayers, or in the orientation of the waterdipoles, as it is the case of PA in DMPC monolayers. Throughthese analyses, we were able to capture the maincontributions to the electrostatic potential in each system.
Fil: Martini, María Florencia. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Departamento de Tecnología Farmacéutica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay; Argentina
Fil: Disalvo, Edgardo Anibal. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pickholz, Mónica Andrea. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Departamento de Tecnología Farmacéutica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay; Argentina
description Molecular dynamics simulations have been performed to investigate the interactions between nicotinamide (NA) and picolinamide (PA) with Langmuir monolayers of zwitterionic lipids: dimyristoylphosphatidylcholine (DMPC) and di- myristoylphosphatidylethanolamine (DMPE). Our results for the DMPC monolayers show that both NA and PA molecules are essentially found at the lipid/water interface and present orientational disorder of the molecules. In the case of DMPE monolayers, the pyridine nitrogen seems to be located deeper inside the monolayer than the amide group, for both isomers, being the effect higher for PA. We have computed electrostatic surface potentials and found qualitatively goodagreement with experimental results. The different orientationand specific interactions of each molecule determine changesin the head orientation of the phospholipids, as the case of PAin DMPE monolayers, or in the orientation of the waterdipoles, as it is the case of PA in DMPC monolayers. Throughthese analyses, we were able to capture the maincontributions to the electrostatic potential in each system.
publishDate 2012
dc.date.none.fl_str_mv 2012-09
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/11336/162030
Martini, María Florencia; Disalvo, Edgardo Anibal; Pickholz, Mónica Andrea; Nicotinamide and picolinamide in phospholipid monolayers; John Wiley & Sons Inc.; International Journal of Quantum Chemistry; 112; 20; 9-2012; 3289-3295
0020-7608
CONICET Digital
CONICET
url http://hdl.handle.net/11336/162030
identifier_str_mv Martini, María Florencia; Disalvo, Edgardo Anibal; Pickholz, Mónica Andrea; Nicotinamide and picolinamide in phospholipid monolayers; John Wiley & Sons Inc.; International Journal of Quantum Chemistry; 112; 20; 9-2012; 3289-3295
0020-7608
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://onlinelibrary.wiley.com/doi/10.1002/qua.24124
info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.24124
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
dc.publisher.none.fl_str_mv John Wiley & Sons Inc.
publisher.none.fl_str_mv John Wiley & Sons Inc.
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 13.22299

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