Density functional theory based-study of 5-fluorouracil adsorption on Betha-cristobalite (111) hydroxylated surface: the importance of H-bonding interactions
| cic.isFulltext | true | es |
| cic.isPeerReviewed | true | es |
| cic.lugarDesarrollo | Universidad Nacional del Sur | es |
| cic.lugarDesarrollo | Universidad Tecnológica Nacional | es |
| cic.version | info:eu-repo/semantics/submittedVersion | es |
| dc.date.accessioned | 2018-06-06T14:09:57Z | |
| dc.date.available | 2018-06-06T14:09:57Z | |
| dc.identifier.uri | https://digital.cic.gba.gob.ar/handle/11746/8190 | |
| dc.title | Density functional theory based-study of 5-fluorouracil adsorption on Betha-cristobalite (111) hydroxylated surface: the importance of H-bonding interactions | en |
| dc.type | Artículo | es |
| dcterms.abstract | Silica-based mesoporous materials have been recently proposed as an efficient support for the controlled release of a popular anticancer drug, 5-fluorouracil (5-FU). Although the relevance of this topic, the atomistic details about the specific surface-drug interactions and the energy of adsorption are almost unknown. In this work, theoretical calculations using the Vienna Ab-initio Simulation Package (VASP) applying Grimme’s—D2 correction were performed to elucidate the drug–silica interactions and the host properties that control 5-FU drug adsorption on -cristobalite (1 1 1) hydroxylated surface. This study shows that hydrogen bonding, electron exchange, and dispersion forces are mainly involved to perform the 5-FU adsorption onto silica. This phenomenon, revealed by favorable energies, results in optimum four adsorption geometries that can be adopted for 5-FU on the hydroxylated silica surface. Silanols are weakening in response to the molecule approach and establish H-bonds with polar groups of 5-FU drug. The final geometry of 5-FU adopted on hydroxylated silica surface is the results of H-bonding interactions which stabilize and fix the molecule to the surface and dispersion forces which approach it toward silica (1 1 1) plane. The level of hydroxylation of the SiO2 (1 1 1) surface is reflected by the elevated number of hydrogen bonds that play a significant role in the adsorption mechanisms. | en |
| dcterms.creator.author | Díaz Compañy, Andrés Carlos Daniel | es |
| dcterms.creator.author | Simonetti, Sandra | es |
| dcterms.creator.author | Pronsato, E. | es |
| dcterms.creator.author | Juan, A. | es |
| dcterms.extent | 6 p. | es |
| dcterms.identifier.other | doi:10.1016/j.apsusc.2015.10.147 | es |
| dcterms.identifier.url | Recurso Completo | es |
| dcterms.isPartOf.issue | vol. 359 | es |
| dcterms.isPartOf.series | Applied Surface Science | es |
| dcterms.issued | 2015-10-20 | |
| dcterms.language | Inglés | es |
| dcterms.license | Attribution 4.0 International (BY 4.0) | es |
| dcterms.subject | H-bond interaction | en |
| dcterms.subject | 5-Fluorouracil | en |
| dcterms.subject | Hydroxylated silica | en |
| dcterms.subject | Drug delivery | en |
| dcterms.subject | DFT | en |
| dcterms.subject.materia | Ciencias Químicas | es |
Archivos
Bloque original
1 - 1 de 1
Cargando...
- Nombre:
- Simonetti Diaz Compañy - Density functional theory based-study ABBY PDFA.pdf
- Tamaño:
- 5.24 MB
- Formato:
- Adobe Portable Document Format