Abstract <p>In this research, the performance of carbon nanocone as a nanocarrier for the targeted drug delivery of curcumin was investigated by density functional theory, infra-red, frontier molecular orbital and atom in molecule computations. The achieved results showed the interaction of curcumin with carbon nanocone is experimentally feasible. The calculated thermodynamic parameters showed curcumin adsorption process is spontaneous, exothermic and two sided. The impact of temperature and solvent on the interactions was also checked out and the results showed the presence of water as the solvent does not affect the interactions. Besides, by increasing of temperature curcumin interactions with adsorbent become weaker indicating carbon nanocone can be employed as a temperature sensitive drug carrier. The increasing of dipole moment and also the decline of chemical hardness and bandgap showed when curcumin adsorbs on the surface of carbon nanocone its chemical reactivity and bioavailibity improves substantially. The atom in molecule results demonstrated curcumin interaction with carbon nanocone has a physisorption nature.</p>