The synthesis and the characterization of a novel nanovector based on oxidized single-walled carbon nanotubes (SWCNT) functionalized with tumor necrosis factor-related apoptosis-inducing ligand (TRAIL) via noncovalent 1-pyrenebutanoic acid N-hydrosuccinimid ester (PSE) is described. Experimental noncovalent functionalized SWCNT by PSE are compared to full DFT theoretical predictions. For this, several experimental techniques are gathered to prove the well functionalization of oxidized SWCNT by pi-pi stacking such as micro Raman and XPS spectroscopy analysis coupled to full-DFT calculations. Scanning transmission electron microscopy (STEM) coupled to energy dispersive spectroscopy (EDS) underline the presence of TRAIL ligands on the nanovector. (C) 2015 Elsevier B.V. All rights reserved.