DFT Study on the Adsorption of Drug 2-methoxyestradiol onto γ-Fe2O3 nanoparticles

In this work, using quantum mechanics, the interaction of drug 2-methoxyestradiol with γ-Fe2O3 nanoparticles have been studied. Fe2O3 nanoparticles were modeled using Fe6(OH)18(H2O)6 ring clusters. 2-methoxyestradiol molecule can coordinate to the γ-Fe2O3 nanoparticles via its own OH groups. All of the calculations have been performed using a hybrid density functional method (B3LYP) in solution phase. Two possible modes of noncovalent interaction of 2-methoxyestradiol onto γ-Fe2O3nanoparticles were investigated. Quantum molecular descriptors in the drugnanoparticle systems were studied. It was found that binding of 2-methoxyestradiol with γ-Fe2O3nanoparticles is thermodynamically favorable. Therefore, γ-Fe2O3nanoparticlescanact as a suitable system for drug 2- methoxyestradiol delivery within biological systems.

Key words:2-methoxyestradiol, γ-Fe2O3nanoparticles, DFT, Drug delivery, Quantum molecular descriptors

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