Density functional theory based-study of 5-fluorouracil adsorption on Betha-cristobalite (111) hydroxylated surface: the importance of H-bonding interactions
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...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión enviada para evaluación y publicación |
| Fecha de publicación: | 2015 |
| País: | Argentina |
| Institución: | Comisión de Investigaciones Científicas de la Provincia de Buenos Aires |
| Repositorio: | CIC Digital (CICBA) |
| Idioma: | inglés |
| OAI Identifier: | oai:digital.cic.gba.gob.ar:11746/8190 |
| Acceso en línea: | https://digital.cic.gba.gob.ar/handle/11746/8190 |
| Access Level: | acceso abierto |
| Palabra clave: | Ciencias Químicas H-bond interaction 5-Fluorouracil Hydroxylated silica Drug delivery DFT |
| Sumario: | 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. |
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