<p>In this study, a comprehensive investigation on the adsorption behavior of cyclohexanone (C₆H₁₀O) (i.e., a potential biomarker for colon cancer detection), a volatile organic compound (VOC), on pristine and silver (Ag)-doped tungsten disulfide (WS₂) monolayer sheets has been presented. The non-invasive detection of volatile organic compounds (VOCs) is essential for the early diagnosis of diseases. Two-dimensional (2D) transition metal dichalcogenides (TMDs) have recently emerged as promising sensing materials for the detection of VOCs due to their remarkable electronic properties. Here, in the current research, WS₂ was chosen from the TMD family and two configurations were analyzed, which were (i) pristine WS₂/C₆H₁₀O (Case-1), and (ii) Ag-doped WS₂/C₆H₁₀O (Case-2). The Ag doping was accomplished by substituting a W atom with an Ag atom, then the geometrical optimizations were performed using the Gaussian 09W and GaussView 6.0 tools, where a 3×3×1 WS₂ supercell was employed. Furthermore, Materials Studio software was also used to determine different electronic and chemical properties. To elucidate the interaction mechanism and sensing potential, key sensing parameters such as, FMO (Frontier Molecular Orbitals), Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF), band structure, Density of States (DOS), Projected Density of States (PDOS), Electron Density Difference (EDD), Mulliken charge distribution, Fourier Transform Infrared (FTIR) spectroscopy, Raman spectroscopy, adsorption energy, binding distance, device framework, recovery time and response magnitude (or sensitivity) were thoroughly explored. The dynamic and structural stabilities of the Ag-doped WS₂ nanosheet were also determined from the phonon band spectra and the negative value of the formation energy (–5.904 eV), respectively. The results revealed that Ag doping significantly enhances the interaction between WS₂ and cyclohexanone, which is also validated by a more negative adsorption energy of –0.353 eV and a reduced binding distance of 2.503 Å. These findings indicate a stronger physisorption in the doped system, which is attributed to the presence of the Ag atom. These results highlight the superior sensing capability of Ag-doped WS₂ for cyclohexanone detection, suggesting its potential for future applications in non-invasive VOC-based colon cancer diagnostics. Finally, this method of biomarker detection can be integrated into the remote healthcare monitoring system in the future by transforming it into wearable, portable, and low-dimensional electronic devices.</p>