CNT biodevices for early liver cancer diagnosis based on biomarkers detection- a promising platform.

Abstract

Regarding the serious threat of liver cancer owing to the concealment and hard detection of liver tumors at an early stage, primary diagnosis becomes quite crucial to guarantee human health. So, in this work platinum-decorated single-walled carbon nanotubes (SWCNTs) were proposed as superior nanodevice for the detection of 1-Octen-3-ol (octenol), decane, and hexanal as liver cancer biomarkers in the exhaled breath of the patients. Herein, density functional theory (DFT) calculations have been utilized to scrutinize the structural and electronic properties of pristine and Pt-decorated SWCNTs. Obtained results showed that the gas molecules were weakly physisorbed on the pristine SWCNT with negligible charge transfer and large interaction distances. Contrariwise, after the decoration of the SWCNT with Pt metal atom, significant charges are transferred, and energy adsorption increased. The results disclosed that the energy adsorption has been enhanced, for example, energy adsorption increased two times for decane and hexanal molecules (-1.06, and -1.07 eV) upon adsorption on Pt-decorated SWCNT. Moreover, substantial charges with amount of 0.238, 0.245, and 0.223 e were transferred from octenol, decane, and hexanal to the surface, respectively. So, investigations revealed that these compounds are strongly chemisorbed on Pt-SWCNT with small interaction distances and along with the short recovery time of 1.7, 83.4, and 123 s at room temperature toward octenol, decane, and hexanal, respectively which make it a compelling nanodevice. Considering the findings, Pt-SWCNT is an excellent substrate for the sense of liver cancer biomarkers with desired recovery time and the results demonstrate its feasibility for potential application in the near future in the field of liver cancer diagnosis.

• Authors: Aref Aasi, Erfan Aasi, Sadegh Mehdi Aghaei, Balaji Panchapakesan
• Journal: Journal of molecular graphics & modelling (J Mol Graph Model) Vol. 114 Pg. 108208 (07 2022) ISSN: 1873-4243 [Electronic] United States
• PMID: 35533632 (Publication Type: Journal Article)
• Copyright: Copyright © 2022 Elsevier Inc. All rights reserved.

Chemical References

• Biomarkers, Tumor
• Nanotubes, Carbon
• Platinum

Topics

• Adsorption
• Biomarkers, Tumor
• Humans
• Liver Neoplasms (diagnosis)
• Nanotubes, Carbon (chemistry)
• Platinum (chemistry)