Hsu Chou-Yi, Mohammed Mohammed Hashim, Sur Dharmesh, Ballal Suhas, Singh Abhayveer, Krithiga T, Ray Subhashree, Ridha-Salman Hayder, Almehizia Abdulrahman A
Thunderbird School of Global Management, Arizona State University Tempe Campus, Phoenix, Arizona, 85004, USA.
Medical Laboratory Techniques Department, College of Health and Medical Technology, Al-Maarif University, Anbar, Iraq.
J Mol Graph Model. 2025 May;136:108958. doi: 10.1016/j.jmgm.2025.108958. Epub 2025 Jan 22.
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 = -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.
研究用于检测羟基脲抗癌药物的有效纳米材料对于促进人类健康和维护环境完整性至关重要。本研究利用第一性原理估计来研究羟基脲（HU）在原始的和硅修饰的新型二维氮化硼同素异形体（称为铱类似物（Ir-BNNS））上的吸附和电子特性。对吸附能的分析表明，HU分子与Si@Ir-BNNS有显著相互作用（E = -1.27 eV），而与P-Ir-BN相互作用较弱。此外，进行了电子密度分布分析以研究HU与Ir-BNNS之间的微观相互作用机制。由于电导率和磁性的明显变化，Si@Ir-BNNS对HU高度敏感。在环境温度下，Si@Ir-BNNS对HU分子的恢复时间为5.96毫秒。密度泛函理论估计有助于探索Si@Ir-BNNS在有效传感HU方面的应用。
