Document Type : Full Paper
Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, Iran
A theoretical examination of hydroxyurea adsorption capabilities toward the Fullerene C60-OH for fit drug delivery systems occurred by using DFT simulations. The research goal is to assess the efficacy of Fullerene in increasing its stableness and efficiency in optimized interactions, hence facilitating optimal hydroxyurea drug delivery hydroxyurea, also known as Hydroxycarbamide is a medication used for many health complications, including gastric, intestinal, and breast cancer. Fullerene has remarkable properties such as high stability, which can be used as a drug carrier in targeted drug delivery systems. This study is focused on the characteristics of the combination of hydroxyurea with Fullerene, which can have a good effect on the anti-cancer effects of the drug. Based on this, the adsorption reaction of hydroxyurea on C60-OH was performed using DFT by B3LYP/6-311+G method along with the calculation of adsorption energy. Information of The HOMO (-7.251 eV) and LUMO (-0.0209 eV) energy level data show four regions for hydroxyurea, confirming that it is thermodynamically stable while the entropy-consisting features (+301.34 J/mol- Kelvin) Gibbs free energy (-788.75 kJ), enthalpy (-788.66 kJ), and thermodynamic capacity (77.74J/mol-kelvin), along with effective electronic components such as ω(23.903 ev), μ (-3.63 ev), σ(0.276 ev), η(3.61 ev) and χ(3.63 ev) were calculated. The reduction of chemical potential in the combination of hydroxyurea with C60-OH fullerene is proof of its better reactivity.