Document Type : Full Paper
Department of Physical Chemistry and Nanochemistry, Faculty of Chemistry, Alzahra University, Tehran, Iran
Department of Physical Chemistry and Nanochemistry, Faculty of Chemistry, Alzahra University
Department of Chemistry, Shahrood University of Technology, Shahrood, Iran
In this study, functionalization of (5,5) single-walled carbon nanotubes (NTs) with 1,3-dipolar cycloaddition of azomethine ylide, 4-catechol, and hydroxyl substituents was investigated for delivering ixazomib (IXA) at the B3LYP level of theory with 6-31G (d, p) basis set. The adsorption energies for two different functionalized NT/IXA configurations were calculated in the gas phase. The strength of intermolecular hydrogen bonds (IHBs) in the optimized structures was compared using the quantum theory of atoms in molecules (QTAIM). Catechol and OH-functionalized NT/IXA complexes indicate higher adsorption energies because of intermolecular hydrogen bonds (IHBs) in these drug delivery systems. A detailed study of the delocalization interactions in IHB bridges was performed by natural bond orbital (NBO) analysis. The long-range corrected hybrid density functional's effect on adsorption energies was evaluated for more stable configurations. Moreover, a comparison was made between the conceptual DFT descriptors of complexes by molecular orbital (MO) analysis. Analysis of thermodynamic parameters and solvation energies demonstrates the potential application of these organic-functionalized NTs, especially OH-functionalized NTs, as carriers for the IXA drug.