Advance on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug model
- Autores
- Noseda Grau, Emilia; Roman, Gabriel Eduardo; Juan, Julián; Díaz Compañy, Andres Carlos Daniel; Simonetti, Sandra Isabel
- Año de publicación
- 2021
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The adsorption of ampicillin drug on SiO2(0 0 1) and SiO2(1 1 1) hydroxylated surfaces have been studied by Density Functional Theory calculations. The improvement on adsorption when the silica is functionalized with amino groups, are analyzed. The ampicillin molecule is adsorbed on both surfaces, adopting the geometry where its N and O atoms point towards the surface; resulting more stable on SiO2 (0 0 1) (ΔE = −3.33 eV vs. ΔE = −1.26 eV). The stability depends on the H−bonds formed according to the higher silanol density of SiO2(0 0 1). The stability of ampicillin on SiO2(1 1 1) is favored when the surface is amino-functionalized (ΔE = −1.76 eV). The major adsorption energy is observed in presence of the deprotonated specie at basic pH (ΔE = −2.68 eV). The changes are mainly related to the modification of the frontier orbitals comparing with the neutral specie and, in consequence, the new interactions with the amino-functionalized surface that contribute with new states in the Fermi region.
Fil: Noseda Grau, Emilia. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; 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
Fil: Roman, Gabriel Eduardo. 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: Juan, Julián. 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: Díaz Compañy, Andres Carlos Daniel. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; 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
Fil: Simonetti, Sandra Isabel. 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. Universidad Tecnológica Nacional; Argentina - Materia
-
ADSORPTION
AMPICILLIN
DFT
DRUG DELIVERY
FUNCTIONALIZATION
SILICA - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/171894
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Advance on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug modelNoseda Grau, EmiliaRoman, Gabriel EduardoJuan, JuliánDíaz Compañy, Andres Carlos DanielSimonetti, Sandra IsabelADSORPTIONAMPICILLINDFTDRUG DELIVERYFUNCTIONALIZATIONSILICAhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2The adsorption of ampicillin drug on SiO2(0 0 1) and SiO2(1 1 1) hydroxylated surfaces have been studied by Density Functional Theory calculations. The improvement on adsorption when the silica is functionalized with amino groups, are analyzed. The ampicillin molecule is adsorbed on both surfaces, adopting the geometry where its N and O atoms point towards the surface; resulting more stable on SiO2 (0 0 1) (ΔE = −3.33 eV vs. ΔE = −1.26 eV). The stability depends on the H−bonds formed according to the higher silanol density of SiO2(0 0 1). The stability of ampicillin on SiO2(1 1 1) is favored when the surface is amino-functionalized (ΔE = −1.76 eV). The major adsorption energy is observed in presence of the deprotonated specie at basic pH (ΔE = −2.68 eV). The changes are mainly related to the modification of the frontier orbitals comparing with the neutral specie and, in consequence, the new interactions with the amino-functionalized surface that contribute with new states in the Fermi region.Fil: Noseda Grau, Emilia. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; 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; ArgentinaFil: Roman, Gabriel Eduardo. 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: Juan, Julián. 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: Díaz Compañy, Andres Carlos Daniel. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; 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; ArgentinaFil: Simonetti, Sandra Isabel. 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. Universidad Tecnológica Nacional; ArgentinaElsevier Science2021-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/171894Noseda Grau, Emilia; Roman, Gabriel Eduardo; Juan, Julián; Díaz Compañy, Andres Carlos Daniel; Simonetti, Sandra Isabel; Advance on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug model; Elsevier Science; Inorganic Chemistry Communications; 123; 1-2021; 1-71387-7003CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.inoche.2020.108346info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1387700320309369info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:55:42Zoai:ri.conicet.gov.ar:11336/171894instacron: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 09:55:43.093CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Advance on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug model |
title |
Advance on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug model |
spellingShingle |
Advance on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug model Noseda Grau, Emilia ADSORPTION AMPICILLIN DFT DRUG DELIVERY FUNCTIONALIZATION SILICA |
title_short |
Advance on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug model |
title_full |
Advance on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug model |
title_fullStr |
Advance on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug model |
title_full_unstemmed |
Advance on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug model |
title_sort |
Advance on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug model |
dc.creator.none.fl_str_mv |
Noseda Grau, Emilia Roman, Gabriel Eduardo Juan, Julián Díaz Compañy, Andres Carlos Daniel Simonetti, Sandra Isabel |
author |
Noseda Grau, Emilia |
author_facet |
Noseda Grau, Emilia Roman, Gabriel Eduardo Juan, Julián Díaz Compañy, Andres Carlos Daniel Simonetti, Sandra Isabel |
author_role |
author |
author2 |
Roman, Gabriel Eduardo Juan, Julián Díaz Compañy, Andres Carlos Daniel Simonetti, Sandra Isabel |
author2_role |
author author author author |
dc.subject.none.fl_str_mv |
ADSORPTION AMPICILLIN DFT DRUG DELIVERY FUNCTIONALIZATION SILICA |
topic |
ADSORPTION AMPICILLIN DFT DRUG DELIVERY FUNCTIONALIZATION SILICA |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/2.5 https://purl.org/becyt/ford/2 |
dc.description.none.fl_txt_mv |
The adsorption of ampicillin drug on SiO2(0 0 1) and SiO2(1 1 1) hydroxylated surfaces have been studied by Density Functional Theory calculations. The improvement on adsorption when the silica is functionalized with amino groups, are analyzed. The ampicillin molecule is adsorbed on both surfaces, adopting the geometry where its N and O atoms point towards the surface; resulting more stable on SiO2 (0 0 1) (ΔE = −3.33 eV vs. ΔE = −1.26 eV). The stability depends on the H−bonds formed according to the higher silanol density of SiO2(0 0 1). The stability of ampicillin on SiO2(1 1 1) is favored when the surface is amino-functionalized (ΔE = −1.76 eV). The major adsorption energy is observed in presence of the deprotonated specie at basic pH (ΔE = −2.68 eV). The changes are mainly related to the modification of the frontier orbitals comparing with the neutral specie and, in consequence, the new interactions with the amino-functionalized surface that contribute with new states in the Fermi region. Fil: Noseda Grau, Emilia. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; 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 Fil: Roman, Gabriel Eduardo. 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: Juan, Julián. 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: Díaz Compañy, Andres Carlos Daniel. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; 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 Fil: Simonetti, Sandra Isabel. 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. Universidad Tecnológica Nacional; Argentina |
description |
The adsorption of ampicillin drug on SiO2(0 0 1) and SiO2(1 1 1) hydroxylated surfaces have been studied by Density Functional Theory calculations. The improvement on adsorption when the silica is functionalized with amino groups, are analyzed. The ampicillin molecule is adsorbed on both surfaces, adopting the geometry where its N and O atoms point towards the surface; resulting more stable on SiO2 (0 0 1) (ΔE = −3.33 eV vs. ΔE = −1.26 eV). The stability depends on the H−bonds formed according to the higher silanol density of SiO2(0 0 1). The stability of ampicillin on SiO2(1 1 1) is favored when the surface is amino-functionalized (ΔE = −1.76 eV). The major adsorption energy is observed in presence of the deprotonated specie at basic pH (ΔE = −2.68 eV). The changes are mainly related to the modification of the frontier orbitals comparing with the neutral specie and, in consequence, the new interactions with the amino-functionalized surface that contribute with new states in the Fermi region. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-01 |
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/11336/171894 Noseda Grau, Emilia; Roman, Gabriel Eduardo; Juan, Julián; Díaz Compañy, Andres Carlos Daniel; Simonetti, Sandra Isabel; Advance on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug model; Elsevier Science; Inorganic Chemistry Communications; 123; 1-2021; 1-7 1387-7003 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/171894 |
identifier_str_mv |
Noseda Grau, Emilia; Roman, Gabriel Eduardo; Juan, Julián; Díaz Compañy, Andres Carlos Daniel; Simonetti, Sandra Isabel; Advance on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug model; Elsevier Science; Inorganic Chemistry Communications; 123; 1-2021; 1-7 1387-7003 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.inoche.2020.108346 info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1387700320309369 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier Science |
publisher.none.fl_str_mv |
Elsevier Science |
dc.source.none.fl_str_mv |
reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
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CONICET Digital (CONICET) |
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CONICET Digital (CONICET) |
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Consejo Nacional de Investigaciones Científicas y Técnicas |
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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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13.13397 |