Artículo
5-fluorouracil adsorption on hydrated silica: density functional theory based-study
Díaz Compañy, Andres Carlos Daniel; Juan, Alfredo
; Brizuela, Graciela Petra
; Simonetti, Sandra Isabel
Fecha de publicación:
04/2017
Editorial:
Springer
Revista:
Adsorption
ISSN:
0929-5607
e-ISSN:
1572-8757
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Resumen
Hydrated SiO2(111) has been projected as a competent support of an anticancer drug, 5-fluorouracil (5-FU). Theoretical calculations using the Vienna Ab-initio Simulation Package (VASP) were performed to study the drug-silica interactions that control the adsorption of 5-fluorouracil (5-FU) on an hydrated SiO2(111) surface. Only dispersive interactions are presented during the drug adsorption on the hydrophobic surface while cooperation exists between directional H-bonds and dispersion forces on hydrated silica. H-bonds become dominant for the hydrophilic surface driven interactions with important energetic consequences on adsorption. The density of states slightly shifted towards lower energy values showing a stabilization of the electron states of the 5-FU molecule on hydrated silica, and the electronic charge transfer mainly happens on the interface between polar groups of 5-FU and the nearest silanol groups, in agreement with the formation of the H-bonding interactions. The results reveal the remarkable influence of H-bonds in the adsorption mechanism on hydrated silica.
Palabras clave:
5-Fu
,
Dft
,
Drug Delivery
,
Hydrated Silica
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Citación
Díaz Compañy, Andres Carlos Daniel; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel; 5-fluorouracil adsorption on hydrated silica: density functional theory based-study; Springer; Adsorption; 23; 2-3; 4-2017; 321-325
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