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Investigation and comparison of pristine/doped BN, AlN, and CN nanotubes as drug delivery systems for Tegafur drug: a theoretical study

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Abstract

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.

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The data that support the findings of this study are available from the corresponding author upon reasonable request.

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Acknowledgments

The authors sincerely thank the Sirjan University of Technology and the Payame Noor University for providing financial support of this work.

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Authors and Affiliations

  1. Department of Chemical Engineering, Sirjan University of Technology, Sirjan, Iran

    Batoul Makiabadi

  2. Department of Chemistry, Payame Noor University, Tehran, Iran

    Mohammad Zakarianezhad & Seyede Samira Hosseini

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  1. Batoul Makiabadi
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  3. Seyede Samira Hosseini
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All authors contributed to the study conception and design. Material preparation, data collection, and analysis were performed by Batoul Makiabadi, Mohammad Zakarianezhad, and Seyede Samira Hosseini. The first draft of the manuscript was written by Batoul Makiabadi, and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Batoul Makiabadi.

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Makiabadi, B., Zakarianezhad, M. & Hosseini, S.S. Investigation and comparison of pristine/doped BN, AlN, and CN nanotubes as drug delivery systems for Tegafur drug: a theoretical study. Struct Chem 32, 1019–1037 (2021). https://doi.org/10.1007/s11224-020-01680-z

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