Computational evaluation of B12N12 nanocages as efficient nanocarriers for enhanced drug delivery of Plavix: Insights from structural, electronic, and solvent effects

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Diamond and Related Materials Pub Date : 2025-04-29 DOI:10.1016/j.diamond.2025.112382

Hadil Faris Alotaibi , Anjan Kumar , Yashwantsinh Jadeja , Suhas Ballal , Shaker Al-Hasnaawei , Abhayveer Singh , T. Krithiga , Subhashree Ray , Kamal Kant Joshi

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Abstract

This research examines the adsorption characteristics of the antiplatelet medication Plavix (clopidogrel) onto a boron nitride (B₁₂N₁₂) nanocage, aiming to assess its viability for targeted drug delivery applications. A comprehensive analysis of the B₁₂N₁₂ nanocage's effectiveness as a drug carrier for Plavix has been conducted by evaluating its geometrical and electronic properties, alongside the adsorption energies for various configurations of the Plavix@B₁₂N₁₂ nanohybrid. All quantum chemical computations, including geometry optimization and vibrational frequency assessments, were executed at the DFT/B3LYP/6-311G(d) theoretical level. The adsorption of Plavix onto the B₁₂N₁₂ nanocage occurs through a combination of covalent and hydrogen bonding interactions. The most stable configuration of the Plavix@B₁₂N₁₂ nanohybrid demonstrates an adsorption energy of −8.27 eV in the gas phase and −9.77 eV in the aqueous phase, indicating a strong binding affinity and increased stability in a solvent environment. Investigations into the HOMO-LUMO gap and work function reveal notable electronic interactions. Additionally, ab initio molecular dynamics (AIMD) simulations were performed to validate the thermal stability of the nanohybrid under ambient conditions, with recovery time analyzed as a critical parameter in drug delivery. The findings indicate that the Plavix@B₁₂N₁₂ system is both energetically and structurally stable, positioning it as a promising candidate for targeted drug delivery applications. This study offers essential insights into the design and development of boron nitride-based nanocarriers for therapeutic agents. The article examines approaches to improve the therapeutic benefits of Plavix while minimizing adverse effects, emphasizing the significance of personalized medicine in drug delivery systems to enhance cardiovascular health in patients.

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B12N12纳米笼作为增强Plavix药物递送的有效纳米载体的计算评估：来自结构、电子和溶剂效应的见解

本研究考察了抗血小板药物Plavix（氯吡格雷）在氮化硼（B12N12）纳米笼上的吸附特性，旨在评估其靶向给药应用的可行性。通过评估B12N12纳米笼的几何和电子特性，以及不同构型Plavix@B12N12纳米杂化物的吸附能，对B12N12纳米笼作为Plavix药物载体的有效性进行了全面分析。所有的量子化学计算，包括几何优化和振动频率评估，都在DFT/B3LYP/6-311G(d)理论水平上进行。Plavix在B12N12纳米笼上的吸附是通过共价键和氢键相互作用的组合进行的。最稳定的构型Plavix@B12N12纳米杂化物在气相和水相的吸附能分别为- 8.27 eV和- 9.77 eV，表明其具有较强的结合亲和力和在溶剂环境中的稳定性。对HOMO-LUMO间隙和功函数的研究揭示了显著的电子相互作用。此外，通过从头算分子动力学（AIMD）模拟验证了纳米杂化物在环境条件下的热稳定性，并分析了恢复时间作为药物传递的关键参数。研究结果表明，Plavix@B12N12系统在能量和结构上都是稳定的，将其定位为靶向药物递送应用的有希望的候选者。这项研究为氮化硼基纳米载体的设计和开发提供了重要的见解。本文探讨了提高Plavix治疗效益的方法，同时最大限度地减少不良反应，强调了个性化药物在药物输送系统中的重要性，以增强患者的心血管健康。

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来源期刊

Diamond and Related Materials 工程技术-材料科学：综合

CiteScore

6.00

自引率

14.60%

发文量

702

审稿时长

2.1 months

期刊介绍： DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices. The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.