Computational approach has been applied for the identification of suitable metal ions that can be functionalized on titania (TiO2) nanotubes for possible application as a detection assembly for detecting different pathogenic conditions present in the human body such as tuberculosis. B3LYP Density functional calculations are performed to quantify the binding affinity of a set of metal ions of different valency such as: monovalent: Lilt Cul+, divalent: Fe2+, Ni2+, Cr2+, Co2+, Ca2+, Mg2+, Zn2+, Cu2+ trivalent: In3+, Co3+, Fe3+, Al3+, Cr3+ for the biomarker molecules such as methyl phenylacetate, methyl p-anisate, methyl nicotinate, and o-phenyl anisole that are responsible for the detection of tuberculosis. Also a quantitative analysis has been discussed by addressing the selectivity of metals towards the biomarkers in presence of volatile organic compounds commonly present in human breath. Present study shows that among the trivalent and divalent metal ions considered in this work, Al3+ and Cu2+ selectively shows a relatively higher binding affinity towards the above biomarker molecules in presence of volatile organic compounds. The result from this study can be used for the fabrication of sensing system (metal functionalized TiO2-nanotube) for the detection of tuberculosis which is currently undergoing in our research group. (C) 2015 Elsevier B.V. All rights reserved.