Potential application of a B۳C۲N۳ monolayer for the diagnosis of cancer biomarkers: A DFT study

Liver cancer is the most frequently diagnosed malignancy worldwide. This condition arises when healthy hepatocytes undergo abnormal transformation, resulting in uncontrolled proliferation. The analysis of human exhaled breath has garnered considerable attention due to its potential for rapid and convenient disease diagnosis, including various forms of cancer. Recent studies have identified volatile organic compounds (VOCs) in exhaled breath that may serve as biomarkers for liver disease. This study investigates the application of B۳C۲N۳ nanosheets as substrates for the adsorption of biomarkers such as ۱-Octen-۳-ol, limonene, hexanal, ۲-pentanone, methanol, and decane, utilizing density functional theory, specifically through the DMol۳ module implemented in Materials Studio with the GGA/PBE/DNP/DFT-D۲ method. The primary objective is to evaluate the selectivity and sensitivity of the nanosheets through first-principles computational studies. Electronic properties and molecular dynamics analyses have conducted on the most stable configurations of the adsorbed liver cancer biomarkers. Various parameters, including adsorption energy, percentage change in the energy gap, recovery time, work function, and thermal and dynamic stability, have assessed for each biomarker. Notably, promising results have observed for the biomarkers ۱-Octen-۳-ol and limonene, which exhibited favorable adsorption energy, recovery time, and significant alterations in work function. The B۳C۲N۳ nanosheet demonstrated potential as a φ-type sensor for the detection of ۱-Octen-۳-ol, limonene, methanol, and decane. Additionally, it functioned as a simultaneous electronic and φ-type sensor for methanol detection. These findings underscore the capability of the B۳C۲N۳ nanosheet to serve both as an adsorbent and a reusable sensor for the aforementioned biomarkers, even in the presence of interfering molecules such as N۲, O۲, CO۲, and H۲O. Ultimately, this research aims to facilitate the early diagnosis of liver cancer through the analysis of exhaled breath from patients.

کلیدواژه ها:

B۳C۲N۳ nanosheet ، Liver Cancer ، Biomarkers ، Sensor ، DFT