DFT study of (6,0) boron nitride nanotube as a drug delivery system for 5-fluorouracil and hydroxyurea

IF 2.8 3区物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY

The European Physical Journal Plus Pub Date : 2025-05-04 DOI:10.1140/epjp/s13360-025-06296-y

Ali Bizaval, Zahra Karami Horastani, S. Javad Hashemifar

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引用次数: 0

Abstract

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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（6,0）氮化硼纳米管作为5-氟尿嘧啶和羟基脲给药系统的DFT研究

本研究通过Quantum-ESPRESSO包利用离散校正密度功能理论（DFT）探索（6,0）氮化硼纳米管（BNNT60）作为抗癌药物5-FU（氟尿嘧啶）和HU（羟基脲）的有效纳米载体的潜力。吸附过程为放热吸附，吸附能分别为- 0.93 eV （5-FU）和- 0.35 eV (HU)，在保持分子完整性的同时保证了药物的稳定附着。综合电子结构分析表明，药物吸附可显著调节BNNT60的费米能级和功函数，凸显其作为药物传递和分子传感双功能平台的潜力。此外，我们还在模拟肿瘤微环境的酸性条件下（H +存在）研究了药物释放机制。观察到平衡吸附距离从3.2增加到8.3 Å （5-FU）和从3.4增加到8.7 Å （HU），证实BNNT60可以有效地触发药物随pH变化的受控释放。这些发现强调了BNNT60作为靶向抗癌治疗的智能纳米载体的独特潜力，为ph敏感药物递送提供了一种新方法。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

The European Physical Journal Plus PHYSICS, MULTIDISCIPLINARY-

CiteScore

5.40

自引率

8.80%

发文量

1150

审稿时长

4-8 weeks

期刊介绍： The aims of this peer-reviewed online journal are to distribute and archive all relevant material required to document, assess, validate and reconstruct in detail the body of knowledge in the physical and related sciences. The scope of EPJ Plus encompasses a broad landscape of fields and disciplines in the physical and related sciences - such as covered by the topical EPJ journals and with the explicit addition of geophysics, astrophysics, general relativity and cosmology, mathematical and quantum physics, classical and fluid mechanics, accelerator and medical physics, as well as physics techniques applied to any other topics, including energy, environment and cultural heritage.