https://doi.org/10.1140/epjp/s13360-025-06296-y
Regular Article
DFT study of (6,0) boron nitride nanotube as a drug delivery system for 5-fluorouracil and hydroxyurea
1
Department of Electrical Engineering, Shiraz Branch, Islamic Azad University, Shiraz, Iran
2
Department of Physics, Isfahan University of Technology, 8415683111, Isfahan, Iran
Received:
3
August
2024
Accepted:
3
April
2025
Published online:
4
May
2025
This study explores the potential of (6,0) boron nitride nanotube (BNNT60) as an efficient nanocarrier for the anticancer drugs 5-FU (Fluorouracil) and HU (Hydroxyurea) using dispersion-corrected density functional theory (DFT) via the Quantum-ESPRESSO package. The adsorption process is exothermic, with adsorption energies of −0.93 eV (5-FU) and −0.35 eV (HU), ensuring stable drug attachment while preserving molecular integrity. A comprehensive electronic structure analysis demonstrates that drug adsorption significantly modulates the Fermi level and work function of BNNT60, highlighting its potential as a dual-function platform for drug delivery and molecular sensing. Furthermore, the drug release mechanism is investigated under acidic conditions (H⁺ presence), mimicking the tumor microenvironment. The observed increase in equilibrium adsorption distances from 3.2 to 8.3 Å (5-FU) and from 3.4 to 8.7 Å (HU) confirms that BNNT60 can effectively trigger controlled drug release in response to pH variations. These findings underscore the unique potential of BNNT60 as a smart nanocarrier for targeted anticancer therapy, offering a novel approach for pH-sensitive drug delivery.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
