A computational exploration of promising sensing of lung cancer biomarkers using a novel polyaramid nanosheet

IF 5.2 2区 化学 Q2 CHEMISTRY, PHYSICAL
Rezvan Rahimi , Mohammad Solimannejad , Zeynab Ehsanfar
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引用次数: 0

Abstract

This study employed density functional theory (DFT) to investigate the adsorption of lung cancer biomarkers in exhaled breath on polyaramid monolayer (2DPA). Specifically, we focused on P-cresol, propanol, acetone, hexanal, nonanal, formaldehyde, and benzene. Furthermore, an examination has conducted to ascertain the most stable configurations of desired biomarkers on the 2DPA substrate. The adsorption energies for the complexes P-cresol/2DPA, propanol/2DPA, acetone/2DPA, hexanal/2DPA, nonanal/2DPA, formaldehyde/2DPA, and benzene/2DPA were calculated to be −0.90, −0.86, −0.83, −0.82, −0.74, −0.56, and − 0.51 eV, respectively. The Hirshfeld charge transfers for the biomarker molecules in their respective complexes with 2DPA P-cresol, propanol, acetone, hexanal, nonanal, formaldehyde, and benzene are 0.02, 0.08, 0.05, 0.02, 0.39, 0.04, and 0.02 electrons, respectively. In addition to examining the target lung cancer biomarkers, the study also investigated the adsorption behavior of four common interfering molecules found in exhaled human breath: nitrogen (N₂), oxygen (O₂), carbon dioxide (CO₂), and water (H₂O). This comparative analysis provided valuable insights into the selectivity of the polyaramid monolayer (2DPA) as a sensing platform and highlighted potential interferences that may arise during its use. The 2DPA used in this study exhibited unique electronic properties and ϕ-type sensor characteristics on its surface. These features allow for the detection of specific lung cancer biomarkers, including P-cresol, hexanal, and nonanal, which were the primary focus of this investigation. Furthermore, the 2DPA monolayer demonstrates suitable adsorption energy, significant changes in electronic attributes, and appropriate recovery time when exposed to P-cresol, propanol, acetone, and hexanal biomarkers. Accordingly, this sensor may be regarded as a device for the expeditious recognition of lung cancer by analyzing exhaled breath, thereby facilitating early treatment and improving patient outcomes.
利用新型聚酰胺纳米片对肺癌生物标志物进行有前途的传感的计算探索
本研究采用密度泛函理论(DFT)研究了呼出气体中肺癌生物标志物在聚酰胺单层(2DPA)上的吸附。具体来说,我们关注的是对甲酚、丙醇、丙酮、己醛、壬醛、甲醛和苯。此外,还进行了一项检查,以确定2DPA底物上所需生物标志物的最稳定配置。对甲酚/2DPA、丙醇/2DPA、丙酮/2DPA、己醛/2DPA、壬醛/2DPA、甲醛/2DPA和苯/2DPA的吸附能分别为- 0.90、- 0.86、- 0.83、- 0.82、- 0.74、- 0.56和- 0.51 eV。生物标志物分子与2DPA对甲酚、丙醇、丙酮、己醛、壬醛、甲醛和苯配合物的Hirshfeld电荷转移分别为0.02、0.08、0.05、0.02、0.39、0.04和0.02个电子。除了检测目标肺癌生物标志物外,该研究还研究了人类呼出气体中四种常见干扰分子的吸附行为:氮(N₂),氧(O₂),二氧化碳(CO₂)和水(H₂O)。这一对比分析为聚酰胺单层(2DPA)作为传感平台的选择性提供了有价值的见解,并突出了其使用过程中可能出现的潜在干扰。本研究中使用的2DPA在其表面表现出独特的电子性能和ϕ型传感器特性。这些特征允许检测特定的肺癌生物标志物,包括对甲酚、己醛和壬醛,这是本研究的主要焦点。此外,当暴露于对甲酚、丙醇、丙酮和己醛生物标志物时,2DPA单层具有合适的吸附能、显著的电子属性变化和合适的恢复时间。因此,该传感器可被视为一种通过分析呼出气体来快速识别肺癌的装置,从而促进早期治疗,改善患者预后。
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来源期刊
Journal of Molecular Liquids
Journal of Molecular Liquids 化学-物理:原子、分子和化学物理
CiteScore
10.30
自引率
16.70%
发文量
2597
审稿时长
78 days
期刊介绍: The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.
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