| Abstrakt: |
In this work, the potential of BN, AlN, and CN nanotubes as the drug delivery systems of Tegafur (TG) was investigated by the density functional theory (DFT). The doping effect of Si atom on the adsorption of TG drug on the surface of the BN, AlN, and CN nanotubes was investigated. The structural parameters, the interaction energies, and the electronic properties of formed complexes were evaluated. The strength of interactions in complexes was investigated using interaction energies, geometric parameters, topological properties, and the reduced density gradient analysis (RDG). The results show that the tendency of TG drug for interaction with doped and non-doped AlN nanotubes is the most. Also, the Si-doped nanotubes have a stronger interaction with the TG drug. The NBO analysis was performed to evaluate the charge transfer in complexes. Some of the quantum molecular descriptors were used for the investigation of reactivity of nanotubes to TG drugs. The application of pure/doped nanotubes as drug delivery systems was investigated after the interaction of Tegafur drug on the surface of nanotubes in the presence of the water solvent. It seems that the selected nanotubes can be used as drug delivery systems for the transfer of TG drugs in living organisms. Compared to pristine nanotubes, Si-doped nanotubes could be a better candidate for delivering TG drugs to target cells. [ABSTRACT FROM AUTHOR] |
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