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

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.

Green Phosphorene as a Promising Biosensor for Detection of Furan and p-Xylene as Biomarkers of Disease: A DFT Study.

In this work, Green Phosphorene (GP) monolayers are studied as an electronic sensing element for detecting prostate cancer biomarkers from human urine. The adsorption of furan, C8H10 (p-xylene), and H2O on pristine GP and S- and Si-doped GP are investigated using the density functional theory (DFT) calculation. Furan and C8H10 molecules have been considered as important biomarkers of prostate cancer patients. First-principles DFT calculations are applied, and the results divulged that pristine GP could be a promising candidate for furan and C8H10 detection. It is manifested that furan and C8H10 are physisorbed on the S-, and Si-doped GP with small adsorption energy and negligible charge transfer. However, the calculations disclose that furan and C8H10 are chemically adsorbed on the pristine GP with adsorption energy of -0.73, and -1.46 eV, respectively. Moreover, we observe that a large charge is transferred from furan to the pristine GP with amount of -0.106 e. Additionally, pristine GP shows short recovery time of 1.81 s at room temperature under the visible light, which make it a reusable sensor device. Overall, our findings propose that the pristine GP sensor is a remarkable candidate for sensing of furan and other biomarkers of prostate cancer in the urine of patients.