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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.extent 321-325 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
cic.version info:eu-repo/semantics/publishedVersion es Díaz Compañy, Andrés Carlos Daniel es Juan, Alfredo es Brizuela, G. es Simonetti, Sandra es
cic.lugarDesarrollo Universidad Nacional del Sur es
dcterms.subject.materia Ciencias Químicas es
dcterms.identifier.url Recurso online es
dcterms.identifier.other es
dcterms.isPartOf.issue vol. 23, no. 2-3 es
dcterms.isPartOf.series Adsorption es
cic.isPeerReviewed true es
cic.isFulltext true es


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