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

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

5-FU is one of the most frequently employed cytotoxic drugs in the therapy destruction of solid tumors. It shows serious side-effects, giving rise to different delivery problems. These days, the administration of 5-Fu is generally accomplished via a central venous catheter. Catheters are prone to degradation in contact with bodily fluids or aggressive drugs such as 5-Fu. Degradation can be reduced by applying protective coatings onto the surfaces of 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.Calculations show 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 results suggest that graphene and silica can be used as coating for bio-medical applications.