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Using density functional theory (DFT), noncovalent interactions and four mechanisms of covalent functionalization of melphalan anticancer drug onto γ-Fe 2 O 3  nanoparticles have been studied. Quantum molecular descriptors of noncovalent configurations were investigated. It was specified that binding of melphalan onto γ-Fe 2 O 3  nanoparticles is thermodynamically suitable. Hardness and the gap of energy between LUMO and HOMO of melphalan are higher than the noncovalent configurations, showing the reactivity of drug increases in the presence of γ-Fe 2 O 3  nanoparticles. Melphalan can bond to γ-Fe 2 O 3  nanoparticles through NH 2  ( k  1  mechanism), OH ( k  2  mechanism), C=O ( k  3  mechanism) and Cl ( k  4  mechanism) groups. The activation energies, the activation enthalpies and the activation Gibbs free energies of these reactions were calculated. Thermodynamic data indicate that  k  3  mechanism is exothermic and spontaneous and can take place at room temperature. These results could be generalized to other similar drugs.

Quantum Mechanical Study of γ-Fe 2 O 3 Nanoparticle as a Nanocarrier for Anticancer Drug Delivery