Adsorption of tamoxifen on montmorillonite surface

The anticancerous drug tamoxifen is becoming a promising therapy, although some administration handicaps should be improved. Montmorillonite is a natural phyllosilicate and its use as carrier of the tamoxifen can be an interesting alternative for drug delivery system. Syntheses at different pH of mo...

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Autores: Silva, D. T. C., Fonseca, M. G., Borrego Sánchez, Ana, Soares, Mónica F. R., Viseras, C., Sainz-Díaz, C. Ignacio, Soares-Sobrinho, J. L.
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2020
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/211704
Acceso en línea:http://hdl.handle.net/10261/211704
Access Level:acceso abierto
Palabra clave:Montmorillonite
Tamoxifen
Atomistic calculations
Adsorption
Bentonite
Clays
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spelling Adsorption of tamoxifen on montmorillonite surfaceSilva, D. T. C.Fonseca, M. G.Borrego Sánchez, AnaSoares, Mónica F. R.Viseras, C.Sainz-Díaz, C. IgnacioSoares-Sobrinho, J. L.MontmorilloniteTamoxifenAtomistic calculationsAdsorptionBentoniteClaysThe anticancerous drug tamoxifen is becoming a promising therapy, although some administration handicaps should be improved. Montmorillonite is a natural phyllosilicate and its use as carrier of the tamoxifen can be an interesting alternative for drug delivery system. Syntheses at different pH of montmorillonite-tamoxifen hybrids have shown promising possibilities. However, it is necessary to know the driving forces and intermolecular interactions responsible for tamoxifen adsorption on montmorillonite at different pH. Atomistic calculations of these systems have been applied based on empirical interatomic potentials. Theoretical simulations were used to explain the stoichiometry of the tamoxifen intercalation into the montmorillonite to understand the experimental behavior. The results showed there is influence on the clay structure when there is pH adjustment, with varying particle size, as well as variability in drug intercalation. Cationic species of tamoxifen was adsorbed by cation exchange mechanism and an additional adsorption of molecule as tamoxifen citrate pair also contributed in the interaction, being more energetically favorable.The authors acknowledge with gratitude the Andalusian Institute of Earth Sciences for technical support. Funding: This work was supported by the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES/Brazil) by the Sandwich PhD Program [processo PDSE 88881.187928/2018–01] and the Spanish research project FIS2016 -77692-C2-2-P. CNPq is also acknowledged for financial support in the form of research fellowship awarded to M.G. Fonseca (grant 310921-2017-1).Elsevier BVCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (Brasil)Ministerio de Economía y Competitividad (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2020202020202020info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/211704reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-77692-C2-2-Phttp://dx.doi.org/10.1016/j.micromeso.2020.110012Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2117042026-05-22T06:33:51Z
dc.title.none.fl_str_mv Adsorption of tamoxifen on montmorillonite surface
title Adsorption of tamoxifen on montmorillonite surface
spellingShingle Adsorption of tamoxifen on montmorillonite surface
Silva, D. T. C.
Montmorillonite
Tamoxifen
Atomistic calculations
Adsorption
Bentonite
Clays
title_short Adsorption of tamoxifen on montmorillonite surface
title_full Adsorption of tamoxifen on montmorillonite surface
title_fullStr Adsorption of tamoxifen on montmorillonite surface
title_full_unstemmed Adsorption of tamoxifen on montmorillonite surface
title_sort Adsorption of tamoxifen on montmorillonite surface
dc.creator.none.fl_str_mv Silva, D. T. C.
Fonseca, M. G.
Borrego Sánchez, Ana
Soares, Mónica F. R.
Viseras, C.
Sainz-Díaz, C. Ignacio
Soares-Sobrinho, J. L.
author Silva, D. T. C.
author_facet Silva, D. T. C.
Fonseca, M. G.
Borrego Sánchez, Ana
Soares, Mónica F. R.
Viseras, C.
Sainz-Díaz, C. Ignacio
Soares-Sobrinho, J. L.
author_role author
author2 Fonseca, M. G.
Borrego Sánchez, Ana
Soares, Mónica F. R.
Viseras, C.
Sainz-Díaz, C. Ignacio
Soares-Sobrinho, J. L.
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (Brasil)
Ministerio de Economía y Competitividad (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Montmorillonite
Tamoxifen
Atomistic calculations
Adsorption
Bentonite
Clays
topic Montmorillonite
Tamoxifen
Atomistic calculations
Adsorption
Bentonite
Clays
description The anticancerous drug tamoxifen is becoming a promising therapy, although some administration handicaps should be improved. Montmorillonite is a natural phyllosilicate and its use as carrier of the tamoxifen can be an interesting alternative for drug delivery system. Syntheses at different pH of montmorillonite-tamoxifen hybrids have shown promising possibilities. However, it is necessary to know the driving forces and intermolecular interactions responsible for tamoxifen adsorption on montmorillonite at different pH. Atomistic calculations of these systems have been applied based on empirical interatomic potentials. Theoretical simulations were used to explain the stoichiometry of the tamoxifen intercalation into the montmorillonite to understand the experimental behavior. The results showed there is influence on the clay structure when there is pH adjustment, with varying particle size, as well as variability in drug intercalation. Cationic species of tamoxifen was adsorbed by cation exchange mechanism and an additional adsorption of molecule as tamoxifen citrate pair also contributed in the interaction, being more energetically favorable.
publishDate 2020
dc.date.none.fl_str_mv 2020
2020
2020
2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/211704
url http://hdl.handle.net/10261/211704
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-77692-C2-2-P
http://dx.doi.org/10.1016/j.micromeso.2020.110012
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier BV
publisher.none.fl_str_mv Elsevier BV
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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