In this research, the performance of aluminum phosphide (Al12P12) nanocage as adsorbent and sensor for removal and detection of primidone was evaluated using density functional theory. Negative adsorption energy values showed that the interaction between drug and nanoabsorbent is empirically possible. The negative values of enthalpy changes and Gibbs free energy changes showed that the process of adsorption is exothermic and spontaneous. Partial values of thermodynamic equilibrium constant showed that drug-adsorbent interaction is reversible and has a balanced state. The effect of solvent and temperature on the interactions was also evaluated and the results showed that the presence of water as solvent has no significant effect on interactions and on the other hand, the adsorption process is more effective at lower temperatures. On the other hand, the drastic changes in nanostructure band gap from 3.378 eV to 9.955 eV showed that the electrical conductivity during the adsorption process has been reduced and this nanocage can be used as a sensitive electrochemical sensor to detect primidone.