Thermodynamic study of benzocaine insertion into different lipid bilayers

Autores
López Cascales, José Javier; Oliveira Costa, Sara D.; Porasso, Rodolfo Daniel
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Despite the general consensus concerning the role played by sodium channels in the molecular mechanism of local anesthetics, the potency of anaesthetic drugs also seems to be related with their solubility in lipid bilayers. In this respect, this work represents a thermodynamic study of benzocaine insertion into lipid bilayers of different compositions by means of molecular dynamics simulation. Thus, the free energy profiles associated with benzocaine insertion into symmetric lipid bilayers composed of different proportions of dipalmitoylphosphatidylcholine and dipalmitoylphosphatidylserine were studied. From the simulation results, a maximum in the free energy (ΔG) profile was measured in the region of the lipid/solution interface. This free energy barrier appears to be very much dependent on the lipid composition of the membrane. On the other hand, the minimum free energy (ΔG) within the bilayer remained almost independent of the lipid composition of the bilayer. By repeating the study at different temperatures, it was seen how the spontaneity of benzocaine insertion into the lipid bilayer is due to an increase in the entropy associated with the process.
Fil: López Cascales, José Javier. Universidad Politecnica de Cartagena; España
Fil: Oliveira Costa, Sara D.. Universidad Politecnica de Cartagena; España
Fil: Porasso, Rodolfo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Matemática Aplicada de San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
Materia
Free energy
Lipid bilayers
Benzocaine
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:11336/15430
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Thermodynamic study of benzocaine insertion into different lipid bilayersLópez Cascales, José JavierOliveira Costa, Sara D.Porasso, Rodolfo DanielFree energyLipid bilayersBenzocainehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Despite the general consensus concerning the role played by sodium channels in the molecular mechanism of local anesthetics, the potency of anaesthetic drugs also seems to be related with their solubility in lipid bilayers. In this respect, this work represents a thermodynamic study of benzocaine insertion into lipid bilayers of different compositions by means of molecular dynamics simulation. Thus, the free energy profiles associated with benzocaine insertion into symmetric lipid bilayers composed of different proportions of dipalmitoylphosphatidylcholine and dipalmitoylphosphatidylserine were studied. From the simulation results, a maximum in the free energy (ΔG) profile was measured in the region of the lipid/solution interface. This free energy barrier appears to be very much dependent on the lipid composition of the membrane. On the other hand, the minimum free energy (ΔG) within the bilayer remained almost independent of the lipid composition of the bilayer. By repeating the study at different temperatures, it was seen how the spontaneity of benzocaine insertion into the lipid bilayer is due to an increase in the entropy associated with the process.Fil: López Cascales, José Javier. Universidad Politecnica de Cartagena; EspañaFil: Oliveira Costa, Sara D.. Universidad Politecnica de Cartagena; EspañaFil: Porasso, Rodolfo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Matemática Aplicada de San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; ArgentinaAmerican Institute of Physics2011-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/15430López Cascales, José Javier; Oliveira Costa, Sara D.; Porasso, Rodolfo Daniel; Thermodynamic study of benzocaine insertion into different lipid bilayers; American Institute of Physics; Journal of Chemical Physics; 135; 13; 10-2011; 1351031-13510370021-9606enginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.3643496info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.3643496info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:06:30Zoai:ri.conicet.gov.ar:11336/15430instacron: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 10:06:31.266CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Thermodynamic study of benzocaine insertion into different lipid bilayers
title Thermodynamic study of benzocaine insertion into different lipid bilayers
spellingShingle Thermodynamic study of benzocaine insertion into different lipid bilayers
López Cascales, José Javier
Free energy
Lipid bilayers
Benzocaine
title_short Thermodynamic study of benzocaine insertion into different lipid bilayers
title_full Thermodynamic study of benzocaine insertion into different lipid bilayers
title_fullStr Thermodynamic study of benzocaine insertion into different lipid bilayers
title_full_unstemmed Thermodynamic study of benzocaine insertion into different lipid bilayers
title_sort Thermodynamic study of benzocaine insertion into different lipid bilayers
dc.creator.none.fl_str_mv López Cascales, José Javier
Oliveira Costa, Sara D.
Porasso, Rodolfo Daniel
author López Cascales, José Javier
author_facet López Cascales, José Javier
Oliveira Costa, Sara D.
Porasso, Rodolfo Daniel
author_role author
author2 Oliveira Costa, Sara D.
Porasso, Rodolfo Daniel
author2_role author
author
dc.subject.none.fl_str_mv Free energy
Lipid bilayers
Benzocaine
topic Free energy
Lipid bilayers
Benzocaine
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Despite the general consensus concerning the role played by sodium channels in the molecular mechanism of local anesthetics, the potency of anaesthetic drugs also seems to be related with their solubility in lipid bilayers. In this respect, this work represents a thermodynamic study of benzocaine insertion into lipid bilayers of different compositions by means of molecular dynamics simulation. Thus, the free energy profiles associated with benzocaine insertion into symmetric lipid bilayers composed of different proportions of dipalmitoylphosphatidylcholine and dipalmitoylphosphatidylserine were studied. From the simulation results, a maximum in the free energy (ΔG) profile was measured in the region of the lipid/solution interface. This free energy barrier appears to be very much dependent on the lipid composition of the membrane. On the other hand, the minimum free energy (ΔG) within the bilayer remained almost independent of the lipid composition of the bilayer. By repeating the study at different temperatures, it was seen how the spontaneity of benzocaine insertion into the lipid bilayer is due to an increase in the entropy associated with the process.
Fil: López Cascales, José Javier. Universidad Politecnica de Cartagena; España
Fil: Oliveira Costa, Sara D.. Universidad Politecnica de Cartagena; España
Fil: Porasso, Rodolfo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Matemática Aplicada de San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
description Despite the general consensus concerning the role played by sodium channels in the molecular mechanism of local anesthetics, the potency of anaesthetic drugs also seems to be related with their solubility in lipid bilayers. In this respect, this work represents a thermodynamic study of benzocaine insertion into lipid bilayers of different compositions by means of molecular dynamics simulation. Thus, the free energy profiles associated with benzocaine insertion into symmetric lipid bilayers composed of different proportions of dipalmitoylphosphatidylcholine and dipalmitoylphosphatidylserine were studied. From the simulation results, a maximum in the free energy (ΔG) profile was measured in the region of the lipid/solution interface. This free energy barrier appears to be very much dependent on the lipid composition of the membrane. On the other hand, the minimum free energy (ΔG) within the bilayer remained almost independent of the lipid composition of the bilayer. By repeating the study at different temperatures, it was seen how the spontaneity of benzocaine insertion into the lipid bilayer is due to an increase in the entropy associated with the process.
publishDate 2011
dc.date.none.fl_str_mv 2011-10
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/11336/15430
López Cascales, José Javier; Oliveira Costa, Sara D.; Porasso, Rodolfo Daniel; Thermodynamic study of benzocaine insertion into different lipid bilayers; American Institute of Physics; Journal of Chemical Physics; 135; 13; 10-2011; 1351031-1351037
0021-9606
url http://hdl.handle.net/11336/15430
identifier_str_mv López Cascales, José Javier; Oliveira Costa, Sara D.; Porasso, Rodolfo Daniel; Thermodynamic study of benzocaine insertion into different lipid bilayers; American Institute of Physics; Journal of Chemical Physics; 135; 13; 10-2011; 1351031-1351037
0021-9606
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3643496
info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.3643496
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
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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_ 1842269962068033536
score 13.13397

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