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


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.

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Our work was supported by SCyT UTN, SCyT UNS and PIP-CONICET 0341. A. Juan, G. Brizuela and S. Simonetti are members of CONICET. A. Díaz Compañy is member of CIC Bs. As. We thank the reviewers for their valuable comments.

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Correspondence to S. Simonetti.

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Compañy, A.D., Juan, A., Brizuela, G. et al. 5-fluorouracil adsorption on hydrated silica: density functional theory based-study. Adsorption 23, 321–325 (2017).

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  • 5-FU
  • Hydrated silica
  • Drug delivery
  • DFT