纯氮化硼同素异形体和硅修饰的Irida单层膜作为羟基脲类药物有效传感器的DFT研究。

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-01-22 DOI:10.1016/j.jmgm.2025.108958

Chou-Yi Hsu , Mohammed Hashim Mohammed , Dharmesh Sur , Suhas Ballal , Abhayveer Singh , T. Krithiga , Subhashree Ray , Hayder Ridha-Salman , Abdulrahman A. Almehizia

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引用次数: 0

摘要

研究用于检测羟基脲类抗癌药物的有效纳米材料对于促进人类健康和保护环境完整性至关重要。本研究利用第一性原理估计研究了羟基脲（HU）在原始和硅修饰的创新二维氮化硼同素异素体（Irida analogue, Ir-BNNS）上的粘附性和电子特性。吸附能分析表明，HU分子与Si@Ir-BNNS具有显著的相互作用（Ead = -1.27 eV），而与P-Ir-BN具有弱相互作用。此外，通过电子密度分布分析，探讨了HU与Ir-BNNS的微观相互作用机理。由于可观察到电导和磁性的变化，Si@Ir-BNNS对HU高度敏感。在室温下，Si@Ir-BNNS对HU分子的恢复时间为5.96 ms。DFT估计有助于探索Si@Ir-BNNS在有效感知HU中的应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

A DFT study of pure and Si-decorated boron nitride allotrope Irida monolayer as an effective sensor for hydroxyurea drug

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A DFT study of pure and Si-decorated boron nitride allotrope Irida monolayer as an effective sensor for hydroxyurea drug

Investigating effective nanomaterials for the detection of hydroxyurea anticancer drugs is essential for promoting human health and safeguarding environmental integrity. This research utilized first-principles estimations for examining the adhesion and electronic characteristics of hydroxyurea (HU) on both pristine and Si-decorated innovative two-dimensional boron nitride allotrope, known as Irida analogous (Ir-BNNS). Analyzing the adsorption energy revealed that the HU molecule has a significant interaction (E_ad = −1.27 eV) with the Si@Ir-BNNS, whereas it has weak interaction P-Ir-BN. Moreover, the analysis of the electron density distributions was conducted to investigate the microcosmic interaction mechanism between HU and Ir-BNNS. The Si@Ir-BNNS was highly sensitive to HU due to the observable alterations in the electrical conductance and magnetism. At ambient temperature, the Si@Ir-BNNS had a recovery time of 5.96 ms towards HU molecules. The DFT estimations can be conducive to exploring the applications of Si@Ir-BNNS in effectively sensing HU.

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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.