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Quantum Mechanical Study of γ-Fe2O3 Nanoparticle as a Nanocarrier for Anticancer Drug Delivery

  • Hadi Lari , Ali Morsali EMAIL logo and Mohammad Momen Heravi
Published/Copyright: January 26, 2018
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 232 Issue 4

Abstract

Using density functional theory (DFT), noncovalent interactions and four mechanisms of covalent functionalization of melphalan anticancer drug onto γ-Fe2O3 nanoparticles have been studied. Quantum molecular descriptors of noncovalent configurations were investigated. It was specified that binding of melphalan onto γ-Fe2O3 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-Fe2O3 nanoparticles. Melphalan can bond to γ-Fe2O3 nanoparticles through NH2 (k1 mechanism), OH (k2 mechanism), C=O (k3 mechanism) and Cl (k4 mechanism) groups. The activation energies, the activation enthalpies and the activation Gibbs free energies of these reactions were calculated. Thermodynamic data indicate that k3 mechanism is exothermic and spontaneous and can take place at room temperature. These results could be generalized to other similar drugs.

Keywords: γ-Fe2O3 nanoparticles; DFT; mechanism; melphalan; surface functionalization

Acknowledgements

We thank the Research Centre for Animal Development Applied Biology for allocation of computer time.

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Supplemental Material:

The online version of this article offers supplementary material (https://doi.org/10.1515/zpch-2017-0995).

Received: 2017-6-7
Accepted: 2017-12-19
Published Online: 2018-1-26
Published in Print: 2018-5-24

©2018 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/zpch-2017-0995
Keywords for this article
γ-Fe2O3 nanoparticles; DFT; mechanism; melphalan; surface functionalization

Articles in the same Issue

  1. Frontmatter
  2. The Electronic Structure Signature of the Spin Cross-Over Transition of [Co(dpzca)2]
  3. Thermal Degradation of Complexes Derived from Cu (II) Groundnut (Arachis hypogaea) and Sesame (Sesamum indicum) Soaps
  4. Effect of Mesoporous Diatomite Particles on the Kinetics of SR&NI ATRP of Styrene and Butyl Acrylate
  5. Removal of Hexavalent Chromium by Adsorption on Microwave Assisted Activated Carbon Prepared from Stems of Leucas Aspera
  6. Removal of Acid Yellow 17 Dye by Fenton Oxidation Process
  7. The Efficient Removal of Heavy Metal Ions from Industry Effluents Using Waste Biomass as Low-Cost Adsorbent: Thermodynamic and Kinetic Models
  8. Degradation of Acetaminophen in Aqueous Media by H2O2 Assisted Gamma Irradiation Process
  9. M(Al,Ni)-TiO2-Based Photoanode for Photoelectrochemical Solar Cells
  10. Quantum Mechanical Study of γ-Fe2O3 Nanoparticle as a Nanocarrier for Anticancer Drug Delivery
  11. Corrigendum
  12. Corrigendum to: Green Synthesis of CoFe2O4 and Investigation of its Catalytic Efficiency for Degradation of Dyes in Aqueous Medium
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