Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids

pH-sensitive lipids represent a class of lipids that can be protonated and destabilized in acidic environments, as they become positively charged in response to low-pH conditions. They can be incorporated into lipidic nanoparticles such as liposomes, which are able to change their properties and all...

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Detalles Bibliográficos
Autores: Lado Touriño, María Isabel, Cerpa Naranjo, Arisbel
Tipo de recurso: artículo
Fecha de publicación:2023
País:España
Institución:Universidad Europea (UEM)
Repositorio:ABACUS. Repositorio de Producción Científica
Idioma:inglés
OAI Identifier:oai:abacus.universidadeuropea.com:11268/11846
Acceso en línea:http://hdl.handle.net/11268/11846
Access Level:acceso abierto
Palabra clave:Nanotecnología
Tecnología de materiales
Física molecular
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spelling Coarse-Grained Molecular Dynamics of pH-Sensitive LipidsLado Touriño, María IsabelCerpa Naranjo, ArisbelNanotecnologíaTecnología de materialesFísica molecularpH-sensitive lipids represent a class of lipids that can be protonated and destabilized in acidic environments, as they become positively charged in response to low-pH conditions. They can be incorporated into lipidic nanoparticles such as liposomes, which are able to change their properties and allow specific drug delivery at the acidic conditions encountered in some pathological microenvironments. In this work, we used coarse-grained molecular-dynamic simulations to study the stability of neutral and charged lipid bilayers containing POPC (1-palmitoyl-2-oleoyl-sn-glycero-3- phosphocholine) and various kinds of ISUCA ((F)2-(imidazol-1-yl)succinic acid)-derived lipids, which can act as pH-sensitive molecules. In order to explore such systems, we used a MARTINIderived forcefield, previously parameterized using all-atom simulation results. We calculated the average area per lipid, the second-rank order parameter and the lipid diffusion coefficient of both lipid bilayers made of pure components and mixtures of lipids in different proportions, under neutral or acidic conditions. The results show that the use of ISUCA-derived lipids disturbs the lipid bilayer structure, with the effect being particularly marked under acidic conditions. Although morein depth studies on these systems must be carried out, these initial results are encouraging and the lipids designed in this research could be a good basis for developing new pH-sensitive liposomes.20232023-02-2820232023-01-0120232023-01-01journal articlehttp://purl.org/coar/resource_type/c_6501info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/11268/11846reponame:ABACUS. Repositorio de Producción Científicainstname:Universidad Europea (UEM)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution 4.0 Internacionalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:abacus.universidadeuropea.com:11268/118462026-06-11T12:41:27Z
dc.title.none.fl_str_mv Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids
title Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids
spellingShingle Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids
Lado Touriño, María Isabel
Nanotecnología
Tecnología de materiales
Física molecular
title_short Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids
title_full Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids
title_fullStr Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids
title_full_unstemmed Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids
title_sort Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids
dc.creator.none.fl_str_mv Lado Touriño, María Isabel
Cerpa Naranjo, Arisbel
author Lado Touriño, María Isabel
author_facet Lado Touriño, María Isabel
Cerpa Naranjo, Arisbel
author_role author
author2 Cerpa Naranjo, Arisbel
author2_role author
dc.contributor.none.fl_str_mv
dc.subject.none.fl_str_mv Nanotecnología
Tecnología de materiales
Física molecular
topic Nanotecnología
Tecnología de materiales
Física molecular
description pH-sensitive lipids represent a class of lipids that can be protonated and destabilized in acidic environments, as they become positively charged in response to low-pH conditions. They can be incorporated into lipidic nanoparticles such as liposomes, which are able to change their properties and allow specific drug delivery at the acidic conditions encountered in some pathological microenvironments. In this work, we used coarse-grained molecular-dynamic simulations to study the stability of neutral and charged lipid bilayers containing POPC (1-palmitoyl-2-oleoyl-sn-glycero-3- phosphocholine) and various kinds of ISUCA ((F)2-(imidazol-1-yl)succinic acid)-derived lipids, which can act as pH-sensitive molecules. In order to explore such systems, we used a MARTINIderived forcefield, previously parameterized using all-atom simulation results. We calculated the average area per lipid, the second-rank order parameter and the lipid diffusion coefficient of both lipid bilayers made of pure components and mixtures of lipids in different proportions, under neutral or acidic conditions. The results show that the use of ISUCA-derived lipids disturbs the lipid bilayer structure, with the effect being particularly marked under acidic conditions. Although morein depth studies on these systems must be carried out, these initial results are encouraging and the lipids designed in this research could be a good basis for developing new pH-sensitive liposomes.
publishDate 2023
dc.date.none.fl_str_mv 2023
2023-02-28
2023
2023-01-01
2023
2023-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/11268/11846
url http://hdl.handle.net/11268/11846
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution 4.0 Internacional
http://creativecommons.org/licenses/by/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution 4.0 Internacional
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:ABACUS. Repositorio de Producción Científica
instname:Universidad Europea (UEM)
instname_str Universidad Europea (UEM)
reponame_str ABACUS. Repositorio de Producción Científica
collection ABACUS. Repositorio de Producción Científica
repository.name.fl_str_mv
repository.mail.fl_str_mv
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