Effect of thiol-functionalised silica on cis platin adsorption
- Autores
- Díaz Compañy, Andres Carlos Daniel; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel
- Año de publicación
- 2012
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- This study contributes to the investigation related to guest-host interactions between the chemotherapeutic agent cisplatin and a functionalised silica matrix in order to improve and find new materials such as drug carriers. The adsorption of cisplatin and its complexes, cis-[PtCl(NH 3) 2] 2+ and cis-[Pt(NH 3) 2] 2+, on a SH-functionalised SiO 2(111) surface has been studied by the atom superposition and electron delocalisation method. The adiabatic energy curves for the adsorption of the drug and its products on the delivery system were considered. The electronic structure and bonding analysis were also performed. The molecule and their complex are adsorbed on the functionalised surface resulting in a major absorption of the cis-[Pt(NH 3) 2] 2+ complex. The molecule-surface interactions are formed via -SH group. The molecule/complexes SH electron-donating effect plays an important role in the catalytic reaction. The more important drug-carrier interactions occur through the Cl-H bond for the adsorption of cis-[PtCl 2(NH 3) 2] and cis-[PtCl(NH 3) 2] +, and through the Pt-S and Pt-H interactions for cis-[Pt(NH 3) 2] 2+ adsorption. When the new interactions are formed, the functionalised carrier maintains their matrix properties while the molecule is the most affected after adsorption. The Pt atomic orbitals present the most important changes during adsorption. © 2012 Copyright Taylor and Francis Group, LLC.
Fil: Díaz Compañy, Andres Carlos Daniel. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina. Universidad Tecnológica Nacional; Argentina - Materia
-
Adsorption
Cisplatin
Drug Delivery
Functionalisation
Silica - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/65678
Ver los metadatos del registro completo
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Effect of thiol-functionalised silica on cis platin adsorptionDíaz Compañy, Andres Carlos DanielJuan, AlfredoBrizuela, Graciela PetraSimonetti, Sandra IsabelAdsorptionCisplatinDrug DeliveryFunctionalisationSilicahttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2This study contributes to the investigation related to guest-host interactions between the chemotherapeutic agent cisplatin and a functionalised silica matrix in order to improve and find new materials such as drug carriers. The adsorption of cisplatin and its complexes, cis-[PtCl(NH 3) 2] 2+ and cis-[Pt(NH 3) 2] 2+, on a SH-functionalised SiO 2(111) surface has been studied by the atom superposition and electron delocalisation method. The adiabatic energy curves for the adsorption of the drug and its products on the delivery system were considered. The electronic structure and bonding analysis were also performed. The molecule and their complex are adsorbed on the functionalised surface resulting in a major absorption of the cis-[Pt(NH 3) 2] 2+ complex. The molecule-surface interactions are formed via -SH group. The molecule/complexes SH electron-donating effect plays an important role in the catalytic reaction. The more important drug-carrier interactions occur through the Cl-H bond for the adsorption of cis-[PtCl 2(NH 3) 2] and cis-[PtCl(NH 3) 2] +, and through the Pt-S and Pt-H interactions for cis-[Pt(NH 3) 2] 2+ adsorption. When the new interactions are formed, the functionalised carrier maintains their matrix properties while the molecule is the most affected after adsorption. The Pt atomic orbitals present the most important changes during adsorption. © 2012 Copyright Taylor and Francis Group, LLC.Fil: Díaz Compañy, Andres Carlos Daniel. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina. Universidad Tecnológica Nacional; ArgentinaTaylor & Francis Ltd2012-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/65678Díaz Compañy, Andres Carlos Daniel; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel; Effect of thiol-functionalised silica on cis platin adsorption; Taylor & Francis Ltd; Molecular Simulation; 38; 13; 11-2012; 1055-10600892-7022CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1080/08927022.2012.690875info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/abs/10.1080/08927022.2012.690875info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:54:07Zoai:ri.conicet.gov.ar:11336/65678instacron: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 09:54:07.606CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
Effect of thiol-functionalised silica on cis platin adsorption |
| title |
Effect of thiol-functionalised silica on cis platin adsorption |
| spellingShingle |
Effect of thiol-functionalised silica on cis platin adsorption Díaz Compañy, Andres Carlos Daniel Adsorption Cisplatin Drug Delivery Functionalisation Silica |
| title_short |
Effect of thiol-functionalised silica on cis platin adsorption |
| title_full |
Effect of thiol-functionalised silica on cis platin adsorption |
| title_fullStr |
Effect of thiol-functionalised silica on cis platin adsorption |
| title_full_unstemmed |
Effect of thiol-functionalised silica on cis platin adsorption |
| title_sort |
Effect of thiol-functionalised silica on cis platin adsorption |
| 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 |
Adsorption Cisplatin Drug Delivery Functionalisation Silica |
| topic |
Adsorption Cisplatin Drug Delivery Functionalisation 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 |
This study contributes to the investigation related to guest-host interactions between the chemotherapeutic agent cisplatin and a functionalised silica matrix in order to improve and find new materials such as drug carriers. The adsorption of cisplatin and its complexes, cis-[PtCl(NH 3) 2] 2+ and cis-[Pt(NH 3) 2] 2+, on a SH-functionalised SiO 2(111) surface has been studied by the atom superposition and electron delocalisation method. The adiabatic energy curves for the adsorption of the drug and its products on the delivery system were considered. The electronic structure and bonding analysis were also performed. The molecule and their complex are adsorbed on the functionalised surface resulting in a major absorption of the cis-[Pt(NH 3) 2] 2+ complex. The molecule-surface interactions are formed via -SH group. The molecule/complexes SH electron-donating effect plays an important role in the catalytic reaction. The more important drug-carrier interactions occur through the Cl-H bond for the adsorption of cis-[PtCl 2(NH 3) 2] and cis-[PtCl(NH 3) 2] +, and through the Pt-S and Pt-H interactions for cis-[Pt(NH 3) 2] 2+ adsorption. When the new interactions are formed, the functionalised carrier maintains their matrix properties while the molecule is the most affected after adsorption. The Pt atomic orbitals present the most important changes during adsorption. © 2012 Copyright Taylor and Francis Group, LLC. Fil: Díaz Compañy, Andres Carlos Daniel. Universidad Nacional del Sur. Departamento de Física; Argentina Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina Fil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina. Universidad Tecnológica Nacional; Argentina |
| description |
This study contributes to the investigation related to guest-host interactions between the chemotherapeutic agent cisplatin and a functionalised silica matrix in order to improve and find new materials such as drug carriers. The adsorption of cisplatin and its complexes, cis-[PtCl(NH 3) 2] 2+ and cis-[Pt(NH 3) 2] 2+, on a SH-functionalised SiO 2(111) surface has been studied by the atom superposition and electron delocalisation method. The adiabatic energy curves for the adsorption of the drug and its products on the delivery system were considered. The electronic structure and bonding analysis were also performed. The molecule and their complex are adsorbed on the functionalised surface resulting in a major absorption of the cis-[Pt(NH 3) 2] 2+ complex. The molecule-surface interactions are formed via -SH group. The molecule/complexes SH electron-donating effect plays an important role in the catalytic reaction. The more important drug-carrier interactions occur through the Cl-H bond for the adsorption of cis-[PtCl 2(NH 3) 2] and cis-[PtCl(NH 3) 2] +, and through the Pt-S and Pt-H interactions for cis-[Pt(NH 3) 2] 2+ adsorption. When the new interactions are formed, the functionalised carrier maintains their matrix properties while the molecule is the most affected after adsorption. The Pt atomic orbitals present the most important changes during adsorption. © 2012 Copyright Taylor and Francis Group, LLC. |
| publishDate |
2012 |
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2012-11 |
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article |
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http://hdl.handle.net/11336/65678 Díaz Compañy, Andres Carlos Daniel; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel; Effect of thiol-functionalised silica on cis platin adsorption; Taylor & Francis Ltd; Molecular Simulation; 38; 13; 11-2012; 1055-1060 0892-7022 CONICET Digital CONICET |
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http://hdl.handle.net/11336/65678 |
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Díaz Compañy, Andres Carlos Daniel; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel; Effect of thiol-functionalised silica on cis platin adsorption; Taylor & Francis Ltd; Molecular Simulation; 38; 13; 11-2012; 1055-1060 0892-7022 CONICET Digital CONICET |
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eng |
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Taylor & Francis Ltd |
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Taylor & Francis Ltd |
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