Skip to main content

BRIEF RESEARCH REPORT article

Front. Nanotechnol.
Sec. Nanomaterials
Volume 6 - 2024 | doi: 10.3389/fnano.2024.1483044
This article is part of the Research Topic Nanomaterial and Nanostructures for Cancer and Pathogenic Infection Diagnosis and Therapy View all 5 articles

Boron nitride nanotubes as carriers of Genistein for multitherapeutic cancer treatment: A DFT study of electronic and solubility properties

Provisionally accepted
Sara Mashhoun Sara Mashhoun *Ali Tavahodi Ali Tavahodi
  • Faculty of Physics, K.N.Toosi University of Technology, Tehran, Tehran, Iran

The final, formatted version of the article will be published soon.

    Increasing cancer mortality statistics demand more accurate and efficient treatments. Nanostructures have proved to be promising choices in this regard. Nanotubes with large surface areas can play multiple roles from drug carriers in targeted drug delivery to beam absorbers in the photothermal method. While carbon nanotubes (CNTs) show cytotoxicity, Boron Nitride Nanotubes offer wide bandgap and biocompatibility. In this study, we investigate the electronic and solvation properties of (5,5), (6,6), and (7,7) BNNTs computationally by the density functional theory. For multimodal therapy, we considered Iron (Fe) doping in the BNNT, which can be helpful in hyperthermia due to the magnetic moment of Fe. Our results show that doping has improved the band positions. Furthermore, we implemented an organic anticancer molecule, genistein, a metastasis inhibitor. All potent configurations connecting genistein with BNNT covalently demonstrated enhanced water solubility as compared to pristine and Fe-doped BNNTs. The results suggest that the (7,7) C3 complex is the most stable structure and the best drug carrier.

    Keywords: Boron nitride nanotubes (BNNTs), nanocarrier-based cancer therapy, Density functional theory (DFT), Genistein, Doping, electronic properties, COSMO-RS

    Received: 19 Aug 2024; Accepted: 16 Oct 2024.

    Copyright: © 2024 Mashhoun and Tavahodi. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

    * Correspondence: Sara Mashhoun, Faculty of Physics, K.N.Toosi University of Technology, Tehran, Tehran, Iran

    Disclaimer: All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.