Abstract

A. Mansoorinasab, A. Morsali ^*, M. M. Heravi, and S. A. Beyramabadi

DOI : http://dx.doi.org/10.13005/ojc/310329

In this work, using quantum mechanics, the interaction of drug gentamicin with γ-Fe₂O₃ nanoparticles have been studied. Fe₂O₃ nanoparticles were modeled using Fe₆(OH)₁₈(H2O)₆ ring clusters. gentamicin molecule can coordinate to the γ-Fe₂O₃ nanoparticles via its own OH or NH₂ groups. All of the calculations have been performed using a hybrid density functional method (B3LYP) in solution phase. Three possible modes of noncovalent interaction of gentamicin onto γ-Fe₂O₃  nanoparticles were investigated. Quantum molecular descriptors in the drug-nanoparticle systems were studied. It was found that binding of gentamicin with γ-Fe₂O₃  nanoparticles is thermodynamically favorable. Among NCOOH and NCOCl, the first one has more binding energy and can act as a suitable system for drug gentamicin delivery within biological systems (noncovalent). Gentamicin can intract with γ-Fe₂O₃  nanoparticles via OH and NH₂ groups which the first one has more binding energy.

Gentamicin; γ-Fe2O3 nanoparticles; DFT; Drug delivery; Quantum molecular descriptors

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