The interaction of procarbazine (PC) anticancer drug with fullerene-like nanocages (B 24 N 24 , AlB 23 N 24 , SiB 23 N 24 , B 24 N 23 Si, CB 23 N 24 ) was studied by density functional theory (DFT) method at B3LYP level 6-31 G(d,p). The optimized structures of the adsorbed PC drug on each cage is investigated by evaluating the bond distance, density of states (DOS), adsorption energy, frontier orbital analysis, dipole moment, and charge analysis. The negative values of adsorption energy, enthalpy changes, and Gibbs free energy changes of the PC interaction with B 24 N 24 , AlB 23 N 24 , and CB 23 N 24 indicate that the formation of these complexes is very favorable and also exothermic and spontaneous. The density of state spectrums exhibited the band gap of CB 23 N 24 nanocages after the adsorption of procarbazine decreases sharply; hence, this nanostructure can be applied as a proper sensor for electrochemical detection of procarbazine. Furthermore, due to the fact that recovery time for the PC desorption from surface of CB 23 N 24 has a very short recovery time; it has good potential as a carrier for PC drug delivery.