Comparative DFT study of 5-Fluorouracil adsorption on silica and graphene as promise protective catheter coatings for venous administration

S. SIMONETTI; E. NOSEDA GRAU; G. ROMAN; S. ULACCO

Micro and Nanosystems

Bentham Science Publishers B.V.

Año: 2021 vol. 13 p. 246 - 252

1876-4029

Catheter degradation in 5-FU drug administration can be reduced by applying protective coatings onto the internal/external surface of catheters. DFT computational results of the binding energy, charge exchange, and orbital population of 5-FU on graphene and silicamaterials after the molecule adsorption on the surface confirming weak interactions between the drug and the adsorbents that could favor desorption during the drug delivery. Graphene and silica surfaces do not react with the molecule comporting as inert materials and the drug does not suffer degradation nor alter it structure during the adsorption on both materials. These conditions, in addition of it biocompatibility andantimicrobial properties suggest that graphene and silica could be used as promise internal/external coating for bio-medical applications.