5-fluorouracil adsorption on hydrated silica: density functional theory based-study
- Díaz Compañy, Andres Carlos Daniel
- Juan, Alfredo
- Brizuela, Graciela Petra
- Simonetti, Sandra Isabel
DOIAbstract
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 s...
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