Comparative Study of the Adsortion Mechanisms of 5- Fluorouracyl on Silica and Graphene
DOI:
https://doi.org/10.70567/mc.v41i22.116Keywords:
5-FU, silica, activated carbon, DFTAbstract
Catheter degradation in 5-FU drug administration can be reduced by applying protective coatings on the inner/outer surface of the catheters. Our DFT computational results on the binding energy, charge exchange and orbital population of the drug 5-FU adsorbed on the surface of silica and graphene confirm weak interactions between the drug and the adsorbents that could favor desorption of the drug during administration. The silica and graphene surfaces do not react with the molecule, behaving as inert materials, and the drug does not suffer degradation or alter its structure during adsorption in both materials. These conditions, in addition to biocompatibility and antimicrobial properties of these materials, suggest that silica and graphene could be used as promising internal/external coatings for biomedical applications.
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