Artículo
Density functional theory based-study of 5-fluorouracil adsorption on β-cristobalite (1 1 1) hydroxylated surface: The importance of H-bonding interactions
Simonetti, Sandra Isabel
; Díaz Compañy, Andres Carlos Daniel; Pronsato, Maria Estela
; Juan, Alfredo
; Brizuela, Graciela Petra
; Lam, Anabel
Fecha de publicación:
30/12/2015
Editorial:
Elsevier Science
Revista:
Applied Surface Science
ISSN:
0169-4332
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
5-FLUOROURACIL
,
DFT
,
DRUG DELIVERY
,
H-BOND INTERACTION
,
HYDROXYLATED SILICA
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Citación
Simonetti, Sandra Isabel; Díaz Compañy, Andres Carlos Daniel; Pronsato, Maria Estela; Juan, Alfredo; Brizuela, Graciela Petra; et al.; Density functional theory based-study of 5-fluorouracil adsorption on β-cristobalite (1 1 1) hydroxylated surface: The importance of H-bonding interactions; Elsevier Science; Applied Surface Science; 359; 30-12-2015; 474-479
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