A theoretical study of 8-hydroxy quinoline with fullerenes and carbon nanotubes as nano vectors for drug delivery

In recent years, the use of nanotubes as drug delivery nanocarriers has been investigated and studied. In this study, C60 fullerene and nine different nanotubes were used as carriers of the drug molecule 8-hydroxyquinoline. First, the structure of the drug molecule HQ-8 and the nanotubes was drawn using Nanotube Modeler and Gauss View software and then optimized using Gaussian09 software using DFT/B3LYP-31G* method. After that, the HQ-8 molecule was placed on the surface of different nanotubes from both sides of its heteroatoms, namely the pyridine nitrogen atom and the hydroxyl group, and their structures were optimized using the aforementioned method. including information related to binding energy, dipole moment, atomic charges, bond angles and lengths, fundamental properties (ionization potential, electronegativity, chemical potential, hardness and softness) and HOMO-LUMO energy gap, were calculated and evaluated. In terms of binding energy and absorption rate, the CNT (9,0) nanotube had the best interaction with the drug molecule 8-HQ from the side of the pyridine nitrogen atom. Also, in terms of dipole moment, the BNNTdopedGe nanotube showed the highest dipole moment with the 8-HQ molecule. The structure of this nanotube with the 8-HQ molecule (especially from the N atom side) showed higher polarizability and charge transfer than other structures. • Investigating Theoretical study of drug delivery as Nano vectors with fullerene and carbonic nanotubes with 8-hydroxyquinoline. • Investigating ionization energy values. • Investigating Examining hardness and softness values.