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

dc.creatorDíaz Compañy, Andrés Carlos Daniel
dc.creatorJuan, Alfredo
dc.creatorBrizuela, G.
dc.creatorSimonetti, Sandra
dc.date2017
dc.date.accessioned2022-10-16T23:01:15Z
dc.date.available2022-10-16T23:01:15Z
dc.identifierhttps://digital.cic.gba.gob.ar/handle/11746/10663
dc.identifierRecurso online
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/4413383
dc.descriptionHydrated 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.
dc.formatapplication/pdf
dc.format321-325
dc.languageInglés
dc.relationhttps://doi.org/10.1007/s10450-016-9853-2
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.subjectCiencias Químicas
dc.subject5-FU
dc.subjectHydrated silica
dc.subjectDrug delivery
dc.subjectDFT
dc.title5-fluorouracil adsorption on hydrated silica: density functional theory based-study


Este ítem pertenece a la siguiente institución