A density functional theory study on the adsorption of the β-lapachone anti-cancer drug onto the MB11N12 (M = au, Rh and Ru) nanoclusters as a drug delivery

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-04-05 DOI:10.1016/j.jmgm.2025.109044

Mouhssin Boulbazine , Imane Djellala , Abdel-Ghani Boudjahem

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Abstract

The structural and electronic properties of the pristine and metal(M)-doped B₁₂N₁₂ (M = Ru, Rh and Au) nanoclusters were systematically analyzed using DFT calculations. The results indicate that the B₁₂N₁₂ behaves like a semiconductor with a substantial HOMO-LUMO energy gap of 6.75 eV. The introduction of the metal dopants (Ru, Rh and Au) in the pristine leads to a significant reduction of its gap energy with a variation in E_g ranging from 48.7 % to 80 %. This substantial decrease in the value of E_g underlines the crucial role that the metal can play in the electronic structure and the catalytic performance of the resulting material. The performance of the B₁₂N₁₂ cluster has been greatly improved with doping, and the doped clusters can be used in advanced technological applications. In order to explore the surface reactivity and sensing performance of the B₁₂N₁₂ nanocluster and their counterparts doped with transition metals such as Ru, Rh and Au towards the molecule cancer drugs, we systematically studied the adsorption behavior of the β-lapachone drug onto their surface. The molecule drug exhibited strong binding to B₁₂N₁₂ with adsorption energies of – 31.42 to – 40.0 kcal mol⁻¹ for the two most stable configurations. For the metal-doped B₁₂N₁₂ nanoclusters, the highest adsorption energy (– 68.0 kcal mol⁻¹) was obtained for the cluster doped by the Ru atom. The charge transfer analysis confirmed that β-lapachone gives electrons to nanoclusters, improving their chemical stability. In addition, the evaluation of the solvation energies indicates an improvement in drug delivery performance in biological environment. This study demonstrates the promise of the metal-doped B₁₂N₁₂ nanoclusters as effective carriers for the β-lapachone drug, highlighting their stability, reactivity and suitability for drug delivery applications.

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β-lapachone抗癌药物在MB11N12 （M = au， Rh和Ru）纳米团簇上的吸附密度泛函理论研究

利用 DFT 计算系统分析了原始和掺杂金属（M）的 B12N12（M = Ru、Rh 和 Au）纳米团簇的结构和电子特性。结果表明，B12N12 的行为类似于半导体，其 HOMO-LUMO 能隙高达 6.75 eV。在原生态中引入金属掺杂剂（Ru、Rh 和 Au）后，其间隙能显著降低，Eg 变化范围从 48.7% 到 80%。Eg 值的大幅降低凸显了金属在电子结构和所得材料的催化性能方面所起的关键作用。掺杂后，B12N12 团簇的性能大大提高，掺杂团簇可用于先进的技术应用。为了探索 B12N12 纳米团簇及其掺杂了 Ru、Rh 和 Au 等过渡金属的纳米团簇对分子抗癌药物的表面活性和传感性能，我们系统地研究了β-拉帕醌药物在其表面的吸附行为。分子药物与 B12N12 的结合力很强，两种最稳定构型的吸附能为 - 31.42 至 - 40.0 kcal mol-1。对于掺杂金属的 B12N12 纳米团簇，掺杂 Ru 原子的团簇的吸附能最高（- 68.0 kcal mol-1）。电荷转移分析证实，β-拉帕醌为纳米团簇提供了电子，从而提高了其化学稳定性。此外，溶解能的评估表明，纳米团簇在生物环境中的给药性能有所改善。这项研究表明，掺杂金属的 B12N12 纳米团簇有望成为 β-拉帕醌药物的有效载体，突出了它们的稳定性、反应性和药物输送应用的适用性。

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.