The capability and potential of C24, ScC23, TiC23, and NiC23 nanocages as novel candidates for delivery and sensor property of the Prothionamide (PA) drug in a biological system are investigated with density functional theory. The adsorption energy and thermodynamic parameters of PA@C24, PA@ScC23, PA@TiC23, and PA@NiC23 complexes in the absences and presence of static electrical field (SEF) (SEFzþ0:01, SEFzþ0:02, SEFzþ0:03, and SEFzþ0:04 a.u.) are calculated, and results indicated that the Eads, H, and G values for all studied complexes in gas media are negative and exothermic. In the presence of water solvent, the GðsolÞ values of all drug and nanocage complexes are positive. The quantum descriptors, molecular electrostatic potential, the density of state, UV–visible spectrum, and dipole moment of all drug and nanocage complexes are determined and results are analyzed. The topological results of atom in molecule and the noncovalent interaction index display that the interaction of PA drug with C24 is electrostatic- and van der Waals-type. The computational results suggest that the ScC23, TiC23, and NiC23 nanocages can be used as good candidates for the delivery and sensor of the PA drug.
