Modeling of CN-functionalized silica as vehicle for delivery of the chemotherapeutic agent: cisplatin
- Autores
- Simonetti, Sandra Isabel; Díaz Compañy, Andrés Carlos Daniel; Brizuela, G.; Juan, A.
- Año de publicación
- 2012
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The adsorption of cisplatin and its complexes, cis- [PtCl(NH3)2]+ and cis-[Pt(NH3)2]2+, on a CN-functionalized SiO2(111) surface has been studied by the atom superposition and electron delocalization method. The adiabatic energy curves for the adsorption of the drug and its complexes on the delivery system were considered. Electronic structure and bonding analyses were also performed. The molecules are adsorbed on the functionalized surface resulting in a major absorption of the cis-[Pt(NH3)2]2+ complex. The molecule–surface interactions are strengthened due to the incorporation of the CN silane group. The most important bonds occur through Pt–C, Pt–N and Pt–Si interactions. Despite the new interactions, the functionalized carrier maintains its matrix properties after adsorption. The remarkable properties may be attributed to the small electronic structure changes in the Si–CN groups caused by the interaction with neighboring cisplatin molecules and the enhancement in Pt-bonding interactions due to the surface incorporation of the CN silane groups.
- Materia
-
Ciencias Físicas
Cisplatino
computational - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by/4.0/
- Repositorio
- Institución
- Comisión de Investigaciones Científicas de la Provincia de Buenos Aires
- OAI Identificador
- oai:digital.cic.gba.gob.ar:11746/8155
Ver los metadatos del registro completo
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Modeling of CN-functionalized silica as vehicle for delivery of the chemotherapeutic agent: cisplatinSimonetti, Sandra IsabelDíaz Compañy, Andrés Carlos DanielBrizuela, G.Juan, A.Ciencias FísicasCisplatinocomputationalThe adsorption of cisplatin and its complexes, cis- [PtCl(NH3)2]+ and cis-[Pt(NH3)2]2+, on a CN-functionalized SiO2(111) surface has been studied by the atom superposition and electron delocalization method. The adiabatic energy curves for the adsorption of the drug and its complexes on the delivery system were considered. Electronic structure and bonding analyses were also performed. The molecules are adsorbed on the functionalized surface resulting in a major absorption of the cis-[Pt(NH3)2]2+ complex. The molecule–surface interactions are strengthened due to the incorporation of the CN silane group. The most important bonds occur through Pt–C, Pt–N and Pt–Si interactions. Despite the new interactions, the functionalized carrier maintains its matrix properties after adsorption. The remarkable properties may be attributed to the small electronic structure changes in the Si–CN groups caused by the interaction with neighboring cisplatin molecules and the enhancement in Pt-bonding interactions due to the surface incorporation of the CN silane groups.Springer International Publishing2012-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttps://digital.cic.gba.gob.ar/handle/11746/8155enginfo:eu-repo/semantics/altIdentifier/doi/10.1007/s00339-012-7124-yinfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/reponame:CIC Digital (CICBA)instname:Comisión de Investigaciones Científicas de la Provincia de Buenos Airesinstacron:CICBA2025-09-04T09:43:16Zoai:digital.cic.gba.gob.ar:11746/8155Institucionalhttp://digital.cic.gba.gob.arOrganismo científico-tecnológicoNo correspondehttp://digital.cic.gba.gob.ar/oai/snrdmarisa.degiusti@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:94412025-09-04 09:43:16.368CIC Digital (CICBA) - Comisión de Investigaciones Científicas de la Provincia de Buenos Airesfalse |
dc.title.none.fl_str_mv |
Modeling of CN-functionalized silica as vehicle for delivery of the chemotherapeutic agent: cisplatin |
title |
Modeling of CN-functionalized silica as vehicle for delivery of the chemotherapeutic agent: cisplatin |
spellingShingle |
Modeling of CN-functionalized silica as vehicle for delivery of the chemotherapeutic agent: cisplatin Simonetti, Sandra Isabel Ciencias Físicas Cisplatino computational |
title_short |
Modeling of CN-functionalized silica as vehicle for delivery of the chemotherapeutic agent: cisplatin |
title_full |
Modeling of CN-functionalized silica as vehicle for delivery of the chemotherapeutic agent: cisplatin |
title_fullStr |
Modeling of CN-functionalized silica as vehicle for delivery of the chemotherapeutic agent: cisplatin |
title_full_unstemmed |
Modeling of CN-functionalized silica as vehicle for delivery of the chemotherapeutic agent: cisplatin |
title_sort |
Modeling of CN-functionalized silica as vehicle for delivery of the chemotherapeutic agent: cisplatin |
dc.creator.none.fl_str_mv |
Simonetti, Sandra Isabel Díaz Compañy, Andrés Carlos Daniel Brizuela, G. Juan, A. |
author |
Simonetti, Sandra Isabel |
author_facet |
Simonetti, Sandra Isabel Díaz Compañy, Andrés Carlos Daniel Brizuela, G. Juan, A. |
author_role |
author |
author2 |
Díaz Compañy, Andrés Carlos Daniel Brizuela, G. Juan, A. |
author2_role |
author author author |
dc.subject.none.fl_str_mv |
Ciencias Físicas Cisplatino computational |
topic |
Ciencias Físicas Cisplatino computational |
dc.description.none.fl_txt_mv |
The adsorption of cisplatin and its complexes, cis- [PtCl(NH3)2]+ and cis-[Pt(NH3)2]2+, on a CN-functionalized SiO2(111) surface has been studied by the atom superposition and electron delocalization method. The adiabatic energy curves for the adsorption of the drug and its complexes on the delivery system were considered. Electronic structure and bonding analyses were also performed. The molecules are adsorbed on the functionalized surface resulting in a major absorption of the cis-[Pt(NH3)2]2+ complex. The molecule–surface interactions are strengthened due to the incorporation of the CN silane group. The most important bonds occur through Pt–C, Pt–N and Pt–Si interactions. Despite the new interactions, the functionalized carrier maintains its matrix properties after adsorption. The remarkable properties may be attributed to the small electronic structure changes in the Si–CN groups caused by the interaction with neighboring cisplatin molecules and the enhancement in Pt-bonding interactions due to the surface incorporation of the CN silane groups. |
description |
The adsorption of cisplatin and its complexes, cis- [PtCl(NH3)2]+ and cis-[Pt(NH3)2]2+, on a CN-functionalized SiO2(111) surface has been studied by the atom superposition and electron delocalization method. The adiabatic energy curves for the adsorption of the drug and its complexes on the delivery system were considered. Electronic structure and bonding analyses were also performed. The molecules are adsorbed on the functionalized surface resulting in a major absorption of the cis-[Pt(NH3)2]2+ complex. The molecule–surface interactions are strengthened due to the incorporation of the CN silane group. The most important bonds occur through Pt–C, Pt–N and Pt–Si interactions. Despite the new interactions, the functionalized carrier maintains its matrix properties after adsorption. The remarkable properties may be attributed to the small electronic structure changes in the Si–CN groups caused by the interaction with neighboring cisplatin molecules and the enhancement in Pt-bonding interactions due to the surface incorporation of the CN silane groups. |
publishDate |
2012 |
dc.date.none.fl_str_mv |
2012-10 |
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 |
https://digital.cic.gba.gob.ar/handle/11746/8155 |
url |
https://digital.cic.gba.gob.ar/handle/11746/8155 |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/doi/10.1007/s00339-012-7124-y |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/4.0/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
http://creativecommons.org/licenses/by/4.0/ |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Springer International Publishing |
publisher.none.fl_str_mv |
Springer International Publishing |
dc.source.none.fl_str_mv |
reponame:CIC Digital (CICBA) instname:Comisión de Investigaciones Científicas de la Provincia de Buenos Aires instacron:CICBA |
reponame_str |
CIC Digital (CICBA) |
collection |
CIC Digital (CICBA) |
instname_str |
Comisión de Investigaciones Científicas de la Provincia de Buenos Aires |
instacron_str |
CICBA |
institution |
CICBA |
repository.name.fl_str_mv |
CIC Digital (CICBA) - Comisión de Investigaciones Científicas de la Provincia de Buenos Aires |
repository.mail.fl_str_mv |
marisa.degiusti@sedici.unlp.edu.ar |
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1842340410596261889 |
score |
12.623145 |