Non-invasive breast cancer detection: Leveraging the potential of BN-doped C60 heterofullerene for formaldehyde sensing using DFT theory.

Breast cancer remains a leading cause of mortality among women, necessitating the development of non-invasive diagnostic methods. Formaldehyde (FA) has emerged as a potential biomarker for early detection of breast cancer in urine. This study explores the efficacy of boron-nitrogen-doped C60 heterofullerenes (BN(5,6)C58 and BN(6,6)C58) as highly sensitive and selective biosensors for FA detection using density functional theory (DFT). A comprehensive set of electronic, thermodynamic, and quantum chemical descriptors was employed to evaluate the sensing potential. Key computed parameters (including a significantly reduced energy gap (HLG = 0.49 eV), a high adsorption energy (Eads = -12.55 kcal/mol), a favorable Gibbs free energy change (ΔG = -12.73 kcal/mol), an enhanced dipole moment (μ = 7.425 D), increased polarizability (α = 525.640), and non-covalent interaction (NCI) analysis) collectively confirmed that BN doping significantly enhances the interaction strength with FA, with BN(6,6)C58 exhibiting the highest sensitivity (1.9 ×1017). Electronic property analyses demonstrated a reduced energy gap and enhanced charge transfer in BN(6,6)C58@FA, corroborated by molecular electrostatic potential and NCI analyses. The sensor's rapid recovery time (1.65 ×10-3 s) and high electrical conductivity (16 A.m-2) further underscore its potential for real-time breath analysis. These findings highlight BN(6,6)C58 as a promising candidate for non-invasive breast cancer diagnostics, paving the way for developing advanced electrochemical biosensors.