The adsorption of isoniazid in the Faujasite zeolite channels has been studied. For that, the influence of the pH from the solution media in the adsorption process was verified to enable higher amount of isoniazid retained. With the information of the best pH and the equilibrium time obtained with the kinetic study, an isotherm was constructed and the hybrid material obtained with the plateau concentration equilibrium was characterized with several techniques. Molecular modeling calculations were also performed for a better understanding of the adsorption process and how the interaction between zeolite and isoniazid occurs. The geometrical disposition of the drug molecules into the zeolite channels, the saturation levels, the different isoniazid protonation states with respect to the pH media and the interaction energy between the zeolite surface and the isoniazid molecule was studied. Finally, a drug release study was made to verify if the Faujasite-Y zeolite could change the isoniazid release in acid and phosphate buffer media. The results show that the Faujasite-Y has the possibility to work as carrier for isoniazid, where the adsorption process is more effective in media at pH 3, result confirmed by the molecular modeling. The isoniazid release essay showed that the hybrid material does not change the drug release profile, provides more stability in acid media, indicating that the zeolite can be used as carrier for isoniazid, and improve the medicine formulations on antituberculosis treatment.