5-fluorouracil adsorption on hydrated silica: density functional theory based-study

cic.isFulltexttruees
cic.isPeerReviewedtruees
cic.lugarDesarrolloUniversidad Nacional del Sures
cic.versioninfo:eu-repo/semantics/publishedVersiones
dc.date.accessioned2020-08-25T12:25:08Z
dc.date.available2020-08-25T12:25:08Z
dc.identifier.urihttps://digital.cic.gba.gob.ar/handle/11746/10663
dc.title5-fluorouracil adsorption on hydrated silica: density functional theory based-studyen
dc.typeArtículoes
dcterms.abstractHydrated 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.authorDíaz Compañy, Andrés Carlos Danieles
dcterms.creator.authorJuan, Alfredoes
dcterms.creator.authorBrizuela, G.es
dcterms.creator.authorSimonetti, Sandraes
dcterms.extent321-325es
dcterms.identifier.otherhttps://doi.org/10.1007/s10450-016-9853-2es
dcterms.identifier.urlRecurso onlinees
dcterms.isPartOf.issuevol. 23, no. 2-3es
dcterms.isPartOf.seriesAdsorptiones
dcterms.issued2017
dcterms.languageIngléses
dcterms.licenseAttribution-NonCommercial-ShareAlike 4.0 International (BY-NC-SA 4.0)es
dcterms.subject5-FUen
dcterms.subjectHydrated silicaen
dcterms.subjectDrug deliveryen
dcterms.subjectDFTen
dcterms.subject.materiaCiencias Químicases
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