Using density functional theory (DFT), the researchers examined the interactions of certain volatile compounds in patients’ breath with these nanomaterials. Simple and effective, this could be a new way to diagnose the disease.
Lung cancer is the world’s leading cause of cancer deaths, with about two million fatalities and four million new cases each year. Despite the benefits of early detection, standard diagnostic tools like CT scans, MRIs, and biopsies are often costly, invasive, and prone to false results.
In this research, scientists turned to breath-based diagnostics as a faster, simpler, and more comfortable way to screen for disease.
Nanoscience May Help
Nanotechnology is accelerating progress in biosensing, particularly through low-dimensional materials such as nanotubes and nanodots. These structures have large surface areas and stable electronic properties that make them highly responsive to biomolecules.
Past DFT studies have explored similar nanostructures, such as gallium arsenide nanoribbons and carbon nanotubes, for detecting cancer-related compounds. The new study builds on the foundation of this work, focusing on aluminum-derived nanotubes as potential breath sensors.
The Study
The research team investigated two types of aluminum nanotubes, aluminum nitride (AlNNT) and aluminum phosphide (AlPNT), to test their ability to detect three known lung cancer biomarkers: acetaldehyde, aniline, and isoprene.
Using Gaussian 09 software, they modeled and optimized each nanotube and molecule with the B3LYP-D3 functional and LanL2DZ basis set, methods known for their ability to accurately describe non-covalent interactions.
Each nanotube contained 20 atoms arranged in an armchair (2,2) geometry, measuring about seven to eight angstroms long. Six molecule-nanotube combinations were then simulated to analyze changes in thermodynamic, electronic, and optical behavior before and after adsorption.
The researchers also calculated recovery times and how quickly a nanotube could release an adsorbed molecule to gauge practical sensor performance.
Key Findings
All three biomarkers were found to bind successfully to both nanotubes through exothermic reactions. Aluminum nitride nanotubes showed notably stronger adsorption, about 26 % to 30 % higher than aluminum phosphide, and shorter bonding distances, suggesting higher sensitivity.
Infrared analyses confirmed the stability of these configurations, while electronic studies (including density of states and molecular orbital analyses) showed clear charge transfer after adsorption.
Thermodynamic data provided further information, indicating that aluminum nitride nanotubes are more stable and spontaneous in their interactions, making them superior candidates for biosensing applications.
However, stronger adsorption comes with longer recovery times, meaning the nanotube holds onto the molecule for longer periods. The authors note that higher operating temperatures or chemical treatments could help regenerate sensors more quickly, which is key to real-world use.
Optical simulations, including UV-visible and circular dichroism analyses, further confirmed that adsorption changes the nanotubes’ optical signatures, strengthening their potential for use in optoelectronic biosensors.
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Conclusion
According to the authors, aluminum nitride nanotubes are the most promising option for developing non-invasive breath sensors capable of detecting lung cancer biomarkers like acetaldehyde, aniline, and isoprene.
While the findings are theoretical, based entirely on computational modeling, the study provides a detailed theoretical foundation for future experimental work. The next step will be translating these predictions into successful lab results.
Journal Reference
Rahman, A. U., Saaduzzaman, D. M., Hasan, S. M., Amin, M., Sikder, M. K. (2025). Aluminum-derived nanotubes for lung cancer detection: A DFT inquisition. Scientific Reports, 15(1), 1-17. DOI: 10.1038/s41598-025-89999-7, https://www.nature.com/articles/s41598-025-89999-7
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