5-fluorouracil adsorption on hydrated silica: density functional theory based-study

Autores
Díaz Compañy, Andres Carlos Daniel; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Hydrated SiO2(111) has been projected as a competent support of an anticancer drug, 5-fluorouracil (5-FU). Theoretical calculations using the Vienna Ab-initio Simulation Package (VASP) were performed to study the drug-silica interactions that control the adsorption of 5-fluorouracil (5-FU) on an hydrated SiO2(111) surface. Only dispersive interactions are presented during the drug adsorption on the hydrophobic surface while cooperation exists between directional H-bonds and dispersion forces on hydrated silica. H-bonds become dominant for the hydrophilic surface driven interactions with important energetic consequences on adsorption. The density of states slightly shifted towards lower energy values showing a stabilization of the electron states of the 5-FU molecule on hydrated silica, and the electronic charge transfer mainly happens on the interface between polar groups of 5-FU and the nearest silanol groups, in agreement with the formation of the H-bonding interactions. The results reveal the remarkable influence of H-bonds in the adsorption mechanism on hydrated silica.
Fil: Díaz Compañy, Andres Carlos Daniel. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Materia
5-Fu
Dft
Drug Delivery
Hydrated Silica
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:11336/63773
Acceder
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network_name_str CONICET Digital (CONICET)
spelling 5-fluorouracil adsorption on hydrated silica: density functional theory based-studyDíaz Compañy, Andres Carlos DanielJuan, AlfredoBrizuela, Graciela PetraSimonetti, Sandra Isabel5-FuDftDrug DeliveryHydrated SilicaHydrated SiO2(111) has been projected as a competent support of an anticancer drug, 5-fluorouracil (5-FU). Theoretical calculations using the Vienna Ab-initio Simulation Package (VASP) were performed to study the drug-silica interactions that control the adsorption of 5-fluorouracil (5-FU) on an hydrated SiO2(111) surface. Only dispersive interactions are presented during the drug adsorption on the hydrophobic surface while cooperation exists between directional H-bonds and dispersion forces on hydrated silica. H-bonds become dominant for the hydrophilic surface driven interactions with important energetic consequences on adsorption. The density of states slightly shifted towards lower energy values showing a stabilization of the electron states of the 5-FU molecule on hydrated silica, and the electronic charge transfer mainly happens on the interface between polar groups of 5-FU and the nearest silanol groups, in agreement with the formation of the H-bonding interactions. The results reveal the remarkable influence of H-bonds in the adsorption mechanism on hydrated silica.Fil: Díaz Compañy, Andres Carlos Daniel. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaSpringer2017-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/63773Díaz Compañy, Andres Carlos Daniel; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel; 5-fluorouracil adsorption on hydrated silica: density functional theory based-study; Springer; Adsorption; 23; 2-3; 4-2017; 321-3250929-56071572-8757CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s10450-016-9853-2info:eu-repo/semantics/altIdentifier/doi/10.1007/s10450-016-9853-2info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:33:09Zoai:ri.conicet.gov.ar:11336/63773instacron: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:34982025-09-29 09:33:10.068CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv 5-fluorouracil adsorption on hydrated silica: density functional theory based-study
title 5-fluorouracil adsorption on hydrated silica: density functional theory based-study
spellingShingle 5-fluorouracil adsorption on hydrated silica: density functional theory based-study
Díaz Compañy, Andres Carlos Daniel
5-Fu
Dft
Drug Delivery
Hydrated Silica
title_short 5-fluorouracil adsorption on hydrated silica: density functional theory based-study
title_full 5-fluorouracil adsorption on hydrated silica: density functional theory based-study
title_fullStr 5-fluorouracil adsorption on hydrated silica: density functional theory based-study
title_full_unstemmed 5-fluorouracil adsorption on hydrated silica: density functional theory based-study
title_sort 5-fluorouracil adsorption on hydrated silica: density functional theory based-study
dc.creator.none.fl_str_mv Díaz Compañy, Andres Carlos Daniel
Juan, Alfredo
Brizuela, Graciela Petra
Simonetti, Sandra Isabel
author Díaz Compañy, Andres Carlos Daniel
author_facet Díaz Compañy, Andres Carlos Daniel
Juan, Alfredo
Brizuela, Graciela Petra
Simonetti, Sandra Isabel
author_role author
author2 Juan, Alfredo
Brizuela, Graciela Petra
Simonetti, Sandra Isabel
author2_role author
author
author
dc.subject.none.fl_str_mv 5-Fu
Dft
Drug Delivery
Hydrated Silica
topic 5-Fu
Dft
Drug Delivery
Hydrated Silica
dc.description.none.fl_txt_mv Hydrated SiO2(111) has been projected as a competent support of an anticancer drug, 5-fluorouracil (5-FU). Theoretical calculations using the Vienna Ab-initio Simulation Package (VASP) were performed to study the drug-silica interactions that control the adsorption of 5-fluorouracil (5-FU) on an hydrated SiO2(111) surface. Only dispersive interactions are presented during the drug adsorption on the hydrophobic surface while cooperation exists between directional H-bonds and dispersion forces on hydrated silica. H-bonds become dominant for the hydrophilic surface driven interactions with important energetic consequences on adsorption. The density of states slightly shifted towards lower energy values showing a stabilization of the electron states of the 5-FU molecule on hydrated silica, and the electronic charge transfer mainly happens on the interface between polar groups of 5-FU and the nearest silanol groups, in agreement with the formation of the H-bonding interactions. The results reveal the remarkable influence of H-bonds in the adsorption mechanism on hydrated silica.
Fil: Díaz Compañy, Andres Carlos Daniel. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
description Hydrated SiO2(111) has been projected as a competent support of an anticancer drug, 5-fluorouracil (5-FU). Theoretical calculations using the Vienna Ab-initio Simulation Package (VASP) were performed to study the drug-silica interactions that control the adsorption of 5-fluorouracil (5-FU) on an hydrated SiO2(111) surface. Only dispersive interactions are presented during the drug adsorption on the hydrophobic surface while cooperation exists between directional H-bonds and dispersion forces on hydrated silica. H-bonds become dominant for the hydrophilic surface driven interactions with important energetic consequences on adsorption. The density of states slightly shifted towards lower energy values showing a stabilization of the electron states of the 5-FU molecule on hydrated silica, and the electronic charge transfer mainly happens on the interface between polar groups of 5-FU and the nearest silanol groups, in agreement with the formation of the H-bonding interactions. The results reveal the remarkable influence of H-bonds in the adsorption mechanism on hydrated silica.
publishDate 2017
dc.date.none.fl_str_mv 2017-04
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/11336/63773
Díaz Compañy, Andres Carlos Daniel; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel; 5-fluorouracil adsorption on hydrated silica: density functional theory based-study; Springer; Adsorption; 23; 2-3; 4-2017; 321-325
0929-5607
1572-8757
CONICET Digital
CONICET
url http://hdl.handle.net/11336/63773
identifier_str_mv Díaz Compañy, Andres Carlos Daniel; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel; 5-fluorouracil adsorption on hydrated silica: density functional theory based-study; Springer; Adsorption; 23; 2-3; 4-2017; 321-325
0929-5607
1572-8757
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://link.springer.com/article/10.1007/s10450-016-9853-2
info:eu-repo/semantics/altIdentifier/doi/10.1007/s10450-016-9853-2
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
application/pdf
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
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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