Azacitidine, known under the brand Vidaza, has therapeutic applications for several health complications, including myelodysplastic syndrome, myeloid leukemia, and juvenile myelomonocytic leukemia. The fullerene, mainly C60, has many attractive properties such as physical and electrochemical properties, which can be useful for drug delivery. The current research has focused on the characteristics of Azacitidine concerning its reactivity and chemical structure, which may contribute to its anti-cancer effects. Accordingly, the process of Azacitidine adsorption on fullerene adsorbent was investigated in the gas phase utilizing DFT/B3LYP/6-311+G(d, p). The adsorption process on the adsorbent molecule was examined from a chemical perspective, along with the calculation of the adsorption energy. In addition, the chemical structure (dipolar moment (µ=2.56705)), thermodynamic features consisting of Gibbs free energy (-2354.94 kJ), enthalpy (-2354.80 kJ), entropy (+495.49 J/mol-kelvin), and thermodynamic capacity (226.74 J/mol-kelvin), together with effective electronic parameters such as (σ(0.15), µ(-3.49), ω(0.93), χ(3.49), and η(6.51) all data in eV ) in illustrating the compound’s chemical characteristics were estimated. Calculating the HOMO(-10.00 eV) and LUMO(3.02 eV) energy levels showed nine regions with chemical activity for Azacitidine, confirming that it is thermodynamically stable while also highlighting the role of this adsorption in Azacitidine delivery to biological mechanisms. Better nucleophilic behaviors can be obtained because the oxygen of the carbonyl group is more negatively charged due to the resonance happening for this molecule. The complex of Azacitidine with fullerene shows decrease in Chemical potential which illustrates more reactivity for the Complex.
