Computational study of silica and graphene as protective coatings for 5-fluorouracil administration

E. NOSEDA GRAU; G. ROMAN; S. ULACCO; A. DIAZ COMPAÑY; S. SIMONETTI

Madrid

Conferencia; Condensed Matter Divisions of the Spanish Royal Physics Society (RSEF-GEFES) and of the European Physical Society (EPS-CMD). CMD2020GEFES online; 2020

5-Fluorouracil (5-FU) is one of the most frequently employed cytotoxic drugs in the therapy destruction of solid tumors in many organs. It is anti-metabolite medicine and acts as synthesis inhibitor. Although it has been used in clinical practice for more than 50 year and still remains an important antitumor agent it has disadvantage in that it shows serious side-effects, such as gastrointestinal toxicity, giving rise to different delivery problems. These days, the administration of 5-FU into the human body is generally accomplished via a central venous catheter. Catheters are made of polymeric materials such as polyurethane and silicone and they are prone to degradation when in contact with bodily fluids or aggressive drugs such as 5-FU. Degradation can be reduced by applying protective coatings onto the internal and/or external surfaces of the catheters.In this work, we compare two materials for 5-FU drug delivery: graphene and silica. A detail computational DFT analysis of the adsorption energy, electronic structure, density of states and charge exchange of the drug adsorbed on these materials are performed. It is considered that a better understanding of the adsorption properties of these adsorbents will lead to many more improvement on drug delivery applications.Calculation gives access to the binding energy, charge exchange, and orbital population after the molecule-surface contact confirming weak interactions between the drug and the adsorbents that could favor desorption during the drug delivery. In consequence, graphene and silica do not react with the molecule, the drug does not suffer degradation nor alter it structure during adsorption in both materials. The result suggest that graphene and silica can be used as an internal/external coating for bio-medical applications. The fabrication of thin carbon or silica-based coatings is technologically realistic and these coating materials can even be grown directly on material catheter. We therefore suggest that graphene and silica coatings will offer a vastly superior alternative to other materials-based coatings, and can return a community benefit within a little timescale.