The computational investigation of the role of pristine and metal-doped BC2N nanotubes for sensitive detection of ciclopirox drug

IF 3 3区 化学 Q3 CHEMISTRY, PHYSICAL
Anupam Yadav , Mohammed Ahmed Mustafa , Esraa Ahmed Said , Kamil K. Atiyah Altameemi , Mustafa Jassim Al-saray , Shahad Abdulhadi Khuder , Abdul Malik , Hussein Muhi Hariz , Ahmed Muzahem Al-Ani , Sally Salih Jumaa , Yusra Mohammed Ali , Munther Kadhim Abosaoda
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Abstract

Even though Ciclopirox (CPX) plays a critical role in the treatment of pancreatic, colorectal, and breast cancers, some side effects are attributable to CPX. Thus, determining the content of CPX in biological specimens is critical. The contribution of CPX to the activity of the intrinsic and Au-decorated BC2N nanotubes (BC2NNT) has been analyzed in this research by employing density functional theory estimations. According to the results, the gold decoration resulted in a noticeable improvement in BC2NNT toward CPX and increased value of BC2NNT sensing response from 9.3 to 307.1. Furthermore, a short recovery was allowed (approximately 1.12 sec) in order to desorb CPX from the Au@BC2NNT exterior. The CPX-Au@ BC2NNT interaction decreased in the aqueous solution, which led to a declined Au@BC2NNT sensing response from a value of 307.1 to 260.0. However, in accordance with our results, by employing the gold-doping process, one may transform BC2NNT into an appropriate sensor for CPX.

Abstract Image

原始和掺杂金属的 BC2N 纳米管对环吡酮胺药物灵敏检测作用的计算研究
尽管环吡酮胺(CPX)在治疗胰腺癌、结肠直肠癌和乳腺癌中发挥着重要作用,但 CPX 也会产生一些副作用。因此,确定生物样本中 CPX 的含量至关重要。本研究利用密度泛函理论估算分析了 CPX 对本征和金装饰 BC2N 纳米管(BC2NNT)活性的贡献。结果表明,金装饰明显改善了 BC2NNT 对 CPX 的感应,并将 BC2NNT 的感应响应值从 9.3 提高到 307.1。此外,为了使 CPX 从 Au@BC2NNT 外部解吸,需要很短的恢复时间(约 1.12 秒)。在水溶液中,CPX-Au@ BC2NNT 的相互作用减弱,导致 Au@BC2NNT 的传感响应从 307.1 下降到 260.0。然而,根据我们的研究结果,通过采用金掺杂工艺,可以将 BC2NNT 转化为一种合适的 CPX 传感器。
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来源期刊
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.
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