5-fluorouracil adsorption on hydrated silica: density functional theory based-study
cic.isFulltext | true | es |
cic.isPeerReviewed | true | es |
cic.lugarDesarrollo | Universidad Nacional del Sur | es |
cic.version | info:eu-repo/semantics/publishedVersion | es |
dc.date.accessioned | 2020-08-25T12:25:08Z | |
dc.date.available | 2020-08-25T12:25:08Z | |
dc.identifier.uri | https://digital.cic.gba.gob.ar/handle/11746/10663 | |
dc.title | 5-fluorouracil adsorption on hydrated silica: density functional theory based-study | en |
dc.type | Artículo | es |
dcterms.abstract | 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. | en |
dcterms.creator.author | Díaz Compañy, Andrés Carlos Daniel | es |
dcterms.creator.author | Juan, Alfredo | es |
dcterms.creator.author | Brizuela, G. | es |
dcterms.creator.author | Simonetti, Sandra | es |
dcterms.extent | 321-325 | es |
dcterms.identifier.other | https://doi.org/10.1007/s10450-016-9853-2 | es |
dcterms.identifier.url | Recurso online | es |
dcterms.isPartOf.issue | vol. 23, no. 2-3 | es |
dcterms.isPartOf.series | Adsorption | es |
dcterms.issued | 2017 | |
dcterms.language | Inglés | es |
dcterms.license | Attribution-NonCommercial-ShareAlike 4.0 International (BY-NC-SA 4.0) | es |
dcterms.subject | 5-FU | en |
dcterms.subject | Hydrated silica | en |
dcterms.subject | Drug delivery | en |
dcterms.subject | DFT | en |
dcterms.subject.materia | Ciencias Químicas | es |
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