Transition metals tailoring of phosphorus-doped gallium nitride nanotubes as sensors for N-butenyl homoserine lactone (BHL): A computational study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-10-10 DOI:10.1016/j.comptc.2024.114914

Bassey O. Ekpong , Hewa Y. Abdullah , Emmanuel Emmanuel , Innocent Benjamin , Daniel C. Agurokpon

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Abstract

This investigation is focused on the impact of transition metals (Ag, Au, and Cu) encapsulations of phosphorus-doped gallium nitride nanotubes (P@GaNNTs) to achieve precise detection and sensing of N-Butenyl homoserine lactone (BHL), which is a biomarker for urinary tract infection, within the framework of density functional theory (DFT) computation at the B3LYP-D3(BJ)/def2SVP method. Adsorption studies unveil the adsorption energies for BHL detection across the systems, with BHL_Cu_P@GaNNT displaying the most favorable adsorption energy of −1.79247 eV and BSSE correction (−1.7685 eV). Additionally, sensor mechanisms are elucidated through Fermi energy level (E_FL) calculations, revealing distinct values of 4.748, 4.242, 5.052, and 3.864 for BHL_Ag_P@GaNNT, BHL_Au_P@GaNNT, BHL_Cu_P@GaNNT, and BHL_P@GaNNT, respectively. These values signify variances in charge transfer dynamics upon BHL interaction. In essence, this study lays the foundation for the development of highly efficient biosensors with exceptional biomarker detection capabilities, particularly in the context of urinary tract infections (UTIs). It opens new avenues in the realm of biosensing technology, promising innovative solutions for healthcare and diagnostics.

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过渡金属定制的掺磷氮化镓纳米管作为 N-丁烯基高丝氨酸内酯 (BHL) 的传感器：计算研究

本研究在 B3LYP-D3(BJ)/def2SVP 方法的密度泛函理论（DFT）计算框架内，重点研究了过渡金属（Ag、Au 和 Cu）封装磷掺杂氮化镓纳米管（P@GaNNTs）对实现精确检测和传感 N-丁烯基高丝氨酸内酯（BHL）的影响，BHL 是一种尿路感染的生物标记物。吸附研究揭示了各系统检测 BHL 的吸附能，其中 BHL_Cu_P@GaNNT 显示出最有利的吸附能（-1.79247 eV）和 BSSE 校正（-1.7685 eV）。此外，通过费米能级（EFL）计算阐明了传感器机制，发现 BHL_Ag_P@GaNNT、BHL_Au_P@GaNNT、BHL_Cu_P@GaNNT 和 BHL_P@GaNNT 的不同值分别为 4.748、4.242、5.052 和 3.864。这些数值表明 BHL 相互作用时电荷转移动力学存在差异。总之，这项研究为开发具有卓越生物标志物检测能力的高效生物传感器奠定了基础，尤其是在尿路感染（UTI）方面。它开辟了生物传感技术领域的新途径，有望为医疗保健和诊断提供创新解决方案。

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

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.