Structural and Mechanistic Studies of γ-Fe2O3 Nanoparticle as Hydroxyurea Drug Nanocarrier

Abstract

In this study, the noncovalent interactions and four mechanisms of covalent functionalization of hydroxyurea have been examined using the density functional theory. Quantum molecular descriptors were also studied in noncovalent interactions. Hydroxyurea is an anticancer drug that, when loaded onto the γ-Fe₂O₃ nanoparticles, will have additional properties and efficacy in the medical applications. The Lumo-Homo energy gap of hydroxyurea is greater than that of noncovalent configurations, indicating the high reactivity of hydroxyurea. Hydroxyurea can bond to the γ-Fe₂O₃ nanoparticles through various functional groups such as the CO (k₁ mechanism), the NH₂ (k₂ mechanism), the OH (k₃ mechanism) and the NH (k₄ mechanism). These reactions were considered to calculate the activation energies, the activation enthalpies and the activation Gibbs free energies. Using these calculations, the product of k₄ mechanism was found to be a thermodynamic and kinetic product. These results can be applied to other similar medications.

DOI: http://dx.doi.org/10.17807/orbital.v11i3.1367