The scrutinised DFT and MD studies on the adsorption of D-penicillamine drug on γ-Fe₂O₃ nanoparticle as a highly efficient carrier

ABSTRACT

We have theoretically explored the adsorption behaviour of D-penicillamine (PEN) on the surface of magnetic nanoparticle (NP) (γ-Fe₂O₃) with quantum mechanics calculation and molecular dynamics (MD) simulation. Possible molecular configurations between the PEN and γ-Fe₂O₃ NP were examined by density functional theory (DFT) using Fe₆(OH)₁₈(H₂O)₆ ring cluster. The stability of optimised complexes was determined on the basis of relative adsorption energy (ΔE_ads). The atoms in molecule (AIM) theory was employed to gain an in-depth understanding of the intermolecular interactions. From the DFT calculations, the adsorption of PEN on the magnetite NP surface was exothermic and thermodynamically stable. The AIM results indicated that drug was adsorbed molecularly via hydrogen bonds to the surface of the NP. The electronic structure analysis of PEN showed that the structure of the drug molecule did not change considerably during the adsorption process. Moreover, MD simulation was performed to study the dynamics and diffusion of the drug molecule. The obtained results of interaction energies and binding free energies indicated that the PEN/γ-Fe₂O₃ complex had good stability in the solution phase. The diffusion of drug molecule into the γ-Fe₂O₃ surface was slow, which is a crucial factor for the controlled drug releases.

KEYWORDS:

• γ-Fe₂O₃ nanoparticle
• D-penicillamine drug
• DFT
• MD simulation
• free energy calculation

Disclosure statement

No potential conflict of interest was reported by the author(s).

ORCID

Ali Morsali http://orcid.org/0000-0002-8569-2442

Hasan Hashemzadeh http://orcid.org/0000-0002-0894-639X