Improved nanocarrier systems based on noble metal (Pd, Pt, ag and au) modified BSe nanosheets for β-lapachone drug delivery

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-07-01 Epub Date: 2025-04-10 DOI:10.1016/j.comptc.2025.115233

Farag M.A. Altalbawy , Shaker Al-Hasnaawei , Suranjana V. Mayani , G. Padma Priya , Abhinav Kumar , Aditya Kashyap , V. Kavitha , Kamal Kant Joshi

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Abstract

The adsorption behaviors of β-lapachone drug molecules on the noble metal (Pd, Pt, Ag and Au) modified BSe nanosheets were investigated using the first principles method. The Pd, Pt, Ag and Au doped BSe substrates exhibit good geometric stability following their large formation energies. The conductivity has been substantially enhanced for BSe monolayers after the modification of surface by Pt and Au atoms, which are subsequently utilized for adsorption and delivery of drug molecules. The O atoms of the β-lapachone drug are the most favorable adsorption sites for reaction with Pt and Au modified BSe nanosheets. The negative adsorption energies verify the stability of adsorption configurations with optimized structures. The charge density difference, work functions and band structures are analyzed to gain insights into the drug delivery systems. Our theoretical results would provide effective basis for experimental design of β-lapachone drug delivery systems using the noble metal modified BSe nanosheets.

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基于贵金属（Pd, Pt， ag和au）修饰BSe纳米片的改进纳米载体体系用于β-lapachone药物递送

采用第一原理方法研究了β-拉帕醌药物分子在贵金属（Pd、Pt、Ag 和 Au）修饰的 BSe 纳米片上的吸附行为。掺杂 Pd、Pt、Ag 和 Au 的 BSe 基底具有较大的形成能量，因此表现出良好的几何稳定性。铂原子和金原子修饰 BSe 单层表面后，其导电性大大增强，随后可用于吸附和输送药物分子。β-拉帕醌药物的 O 原子是与铂和金修饰的 BSe 纳米片反应的最有利吸附位点。负吸附能验证了优化结构的吸附构型的稳定性。通过分析电荷密度差、功函数和能带结构，我们可以深入了解药物输送系统。我们的理论结果将为使用贵金属修饰的 BSe 纳米片设计 β-拉帕醌给药系统提供有效的实验基础。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.