Theoretical Investigation of the Sensing of Fluorouracil Using Graphene Nano-Oxide

Fluorouracil (5-FU) is one of the essential medicines in the list of world healthorganization list [1], and widely used to treat different types of cancers. Graphene Nano Oxide(GNO) is also a nanomaterial widely used in the qualitative or quantitative detection of differentchemicals [2]. In this work, the applicability of GNO in the detection of 5-FU was studiedtheoretically using DFT methods at PBE/6-311g* level of theory and considering twodimensionalperiodic boundary conditions. A two-dimensional single-layer graphene nanosheetwith the approximate size of ~9.93×9.93 Å2 was considered in which epoxy and hydroxidegroups were bonded to the surface of graphene layer to model a simple GNO. This monolayerGNO, 5-FU molecule, and different GNO/5-FU complexes were optimized at PBE/6-311g*Level of the theory under the minimization of energy condition. Natural bond orbital (NBO) andQuantum theory of atoms in molecules (QTATIM) analysis were used to explore the nature ofinteractions between GO and 5-FU. It was found that 5-FU can adsorb on GNO through differenttypes of hydrogen bonds. The most stable structure of GNO/5-FU complex is the one in which 5-FU combines to GNO through 3 hydrogen bonds with the total adsorption energy of ~ -21.19Kcal/mol. The structure, energy, and the stability of different hydrogen bonds were also furtherexplored in details. Finally, it can be concluded that GNO is a suitable candidate for the safe andeffective sensing of 5-FU.

Keywords:

Graphene Nano Oxide , Fluorouracil , DFT , QTAIM , NBO