Rezvan Rahimi , Mohammad Solimannejad , Zeynab Ehsanfar
{"title":"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","authors":"Rezvan Rahimi , Mohammad Solimannejad , Zeynab Ehsanfar","doi":"10.1016/j.molliq.2025.128612","DOIUrl":null,"url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128612"},"PeriodicalIF":5.2000,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A computational exploration of promising sensing of lung cancer biomarkers using a novel polyaramid nanosheet\",\"authors\":\"Rezvan Rahimi , Mohammad Solimannejad , Zeynab Ehsanfar\",\"doi\":\"10.1016/j.molliq.2025.128612\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>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.</div></div>\",\"PeriodicalId\":371,\"journal\":{\"name\":\"Journal of Molecular Liquids\",\"volume\":\"438 \",\"pages\":\"Article 128612\"},\"PeriodicalIF\":5.2000,\"publicationDate\":\"2025-09-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Liquids\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0167732225017891\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Liquids","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0167732225017891","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
A computational exploration of promising sensing of lung cancer biomarkers using a novel polyaramid nanosheet
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.
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.