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Comparative DFT study of 5-Fluorouracil adsorption on silica and graphene for bio-medical applications

Author(s):

Sandra Simonetti, Emilia N. Grau, Gabriel Roman* and Sandra Ulacco   Pages 1 - 8 ( 8 )

Abstract:


Aims: The administration of antitumor 5-Fluorouracil (5-FU) into the human body is generally accomplished via a central venous catheter that are prone to degradation when they are 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.

Objectives: Graphene and silica materials could be promise 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 consequence, the control in the adsorption and release processes.

Methods: Computational DFT methods applying Vienna Ab-initio Simulation Package (VASP) can provide 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 confirming 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 degradation nor alter it structure during the adsorption on both materials.

Conclusion: These characteristics, in addition of biocompatibility and antimicrobial properties, suggest that graphene and silica could be used as promise internal/external coating for bio-medical applications.

Keywords:

drug delivery, surface, porous material, adsorption, graphene, silica

Affiliation:

Instituto de Física del Sur (IFISUR), Departamento de Física, Universidad Nacional del Sur (UNS), CONICET, Av. L. N. Alem 1253, B8000CPB - Bahía Blanca, Instituto de Física del Sur (IFISUR), Departamento de Física, Universidad Nacional del Sur (UNS), CONICET, Av. L. N. Alem 1253, B8000CPB - Bahía Blanca, Instituto de Física del Sur (IFISUR), Departamento de Física, Universidad Nacional del Sur (UNS), CONICET, Av. L. N. Alem 1253, B8000CPB - Bahía Blanca, Universidad Tecnológica Nacional (UTN), 11 de Abril 461, B8000LMI - Bahía Blanca



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