Mechanical quantum analysis on the role of transition metals on the delivery of metformin anticancer drug by the boron phosphide nanotube.

IF 1.7 4区医学 Q3 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Methods in Biomechanics and Biomedical Engineering Pub Date : 2024-10-01 Epub Date: 2023-10-17 DOI:10.1080/10255842.2023.2267718

Chou-Yi Hsu, Manal A Abbood, Nabeel Kadhim Abbood, Ali Jihad Hemid Al-Athari, A H Shather, Ashwaq Talib Kareem, Hanan Hassan Ahmed, Anupam Yadav

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Abstract

We scrutinized the impact of doping of X atoms (X = Fe, Co, Ni, Cu, and Zn) on the metformin (MF) drug delivery performance of a BP nanotube (BPNT) using density functional B3LYP calculations. The pristine BPNT was not ideal for the drug delivery of MF because of a weak interaction between the drug and nanotube. Doping of the Zn, Cu, Ni, Co, and Fe into the BPNT surface raised the adsorption energy of MF from -5.3 to -29.1, -28.7, -29.8, -32.1, and -26.9 kcal/mol, respectively, demonstrating that the sensitiveness of the metal-doped BPNT increased after increasing the radius atomic of metals. Ultimately, there was an increase in the adhesion performance and capacity of the MF after X (especially Co atom) doping, making the nanotube suitable for MF drug delivery. The mechanism of MF reaction with the BPNT changed from covalent bonding in the natural environment to hydrogen bonding in the cancerous cells with high acidity.

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过渡金属在磷化硼纳米管递送二甲双胍抗癌药物中作用的机械量子分析。

我们仔细研究了掺杂X原子（X = Fe、Co、Ni、Cu和Zn）对BP纳米管（BPNT）的二甲双胍（MF）药物递送性能的影响。由于药物和纳米管之间的弱相互作用，原始的BPNT对于MF的药物递送并不理想。在BPNT表面掺杂Zn、Cu、Ni、Co和Fe使MF的吸附能从-5.3提高到-29.1、-28.7、-29.8、-32.1和-26.9 kcal/mol，表明金属掺杂的BPNT的灵敏度在增加金属的半径原子后增加。最终，在X（特别是Co原子）掺杂后，MF的粘附性能和容量有所提高，使纳米管适合于MF药物递送。MF与BPNT的反应机制从自然环境中的共价键转变为高酸性癌细胞中的氢键。

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

Computer Methods in Biomechanics and Biomedical Engineering 工程技术-工程：生物医学

CiteScore

4.10

自引率

6.20%

发文量

179

审稿时长

4-8 weeks

期刊介绍： The primary aims of Computer Methods in Biomechanics and Biomedical Engineering are to provide a means of communicating the advances being made in the areas of biomechanics and biomedical engineering and to stimulate interest in the continually emerging computer based technologies which are being applied in these multidisciplinary subjects. Computer Methods in Biomechanics and Biomedical Engineering will also provide a focus for the importance of integrating the disciplines of engineering with medical technology and clinical expertise. Such integration will have a major impact on health care in the future.