Aims: The administration of antitumor 5-Fluorouracil (5-FU) into the human body is generally
accomplished via a central venous catheter that is prone to degradation when it comes in contact
with bodily fluids or aggressive drugs such as 5-Fu. Therefore, degradation could be reduced by applying
protective coatings onto the internal and/or external surfaces of the catheters.
Objective: Graphene and silica materials could be promising coating materials because of their low reactivity
and antimicrobial properties. The mechanisms of interaction between the carrier and the drug
are based on surface chemistry related phenomena. Understanding the physicochemical features of the
surfaces is a fundamental step to describe and predict the strength of these interactions and may result
in controlled adsorption and release processes.
Methods: Computational DFT methods can provide an important aspect by providing atomistic details
of the drug adsorbed on the surfaces through molecular modeling.
Results: DFT calculations of the binding energy, charge exchange and orbital population of 5-FU adsorbed
on graphene and silica materials confirmed weak interactions between the drug and the solid
surfaces that could favor desorption during the drug delivery. Graphene and silica surfaces do not react
with the 5-FU molecule behaving as inert materials and the drug does not suffer from degradation nor
alter its structure during adsorption on both the materials.
Conclusion: These characteristics, in addition to biocompatibility and antimicrobial properties, suggest
that graphene and silica could be used as promising internal/external coating materials for biomedical