▎ 摘　　要

In the present work, we apply comprehensive theoretical calculations in order to study Tegafur drug adsorption on the nanostructured functionalized Graphene with hydroxyl, epoxide, carbonyl, and carboxyl groups in the water environment. The physical nature of Tegafur adsorption offers advantages in terms of easy desorption of anticancer molecule with no structural or electronic change of the adsorbed drug. By functionalization of Graphene nanosheet with a carbonyl group, a considerable increase on the binding energy between Tegafur drug and the nanosheet is noted. Diminish in energy gap with the adsorption of Tegafur drug on the functionalized nanosheets shows that the reactivity of functionalized complexes increases upon loading of the drug molecule. Besides, the adsorption process yields an increase of the polarity which causes the possibility of the solubility and dispersion of the considered complexes enhances. This result is indicative the suitability of the nanomaterials toward Tegafur drug delivery within the biological environments. The high solvation energy of Tegafur anticancer drug adsorbed functionalized Graphene models enforced their applicability as nanocarriers in the living system. These results are extremely relevant that the chemical modification of Graphene nanosheet using covalent functionalization scheme is an effectual approach for loading and delivery of Tegafur drug molecule within biological systems.