Density functional theory study towards investigating the adsorption properties of the γ-Fe2O3 nanoparticles as a nanocarrier for delivery of Flutamide anticancer drug

Abstract

In this work, we perform density functional theory studies to comprehend the structure and energetics of the interaction of γ-Fe2O3 nanoparticles with Flutamide (FLU) anticancer drug. Quantum mechanics calculations by two methods including B3LYP/6-31G** and M06-2X/6-31G** have been used to obtain the details of energetic, geometric, and electronic features of the drug molecule interacting with the surface of the maghemite nanoparticles in water solution. The obtained calculations of M06-2X/6-31G** method approved the observation of the strongest adsorption within the hydrogen bond interactions between two considered molecules are predominate, while the adsorption process of drug on the nanoparticles in B3LYP/6-31G** method is endothermic and hence, the adsorbed structures are unstable. The quantum theory of atoms in molecules analysis illustrates closed shell interactions between the drug molecule and the γ-Fe2O3 nanoparticles. The natural bond orbital analysis demonstrated that the drug molecule has the ability to be adsorbed on the nanoparticle surface with the transfer of charge from the drug molecule to maghemite nanoparticles. Moreover, quantum mechanical descriptors within the drug-nanoparticles systems were investigated and it was implied that binding of FLU molecule with γ-Fe2O3 nanoparticles is thermodynamically favorable. Therefore, γ-Fe2O3 nanoparticles can be introduced as efficient systems for the delivery of the drug molecule.