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
CIC Digital (CICBA)
Institución
Comisión de Investigaciones Científicas de la Provincia de Buenos Aires
OAI Identificador
oai:digital.cic.gba.gob.ar:11746/8155

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repository_id_str 9441
network_name_str CIC Digital (CICBA)
spelling 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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