Assessment of the Capability and Potential of Pristine, Sc-, Ti-, and Ni-Doped C24 Nanocages to Delivery and Sensor Property of Prothionamide Drug: Insight of DFT, TD-DFT Computational Methods

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The capability and potential of C[Formula: see text], ScC[Formula: see text], TiC[Formula: see text], and NiC[Formula: see text] 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@C[Formula: see text], PA@ScC[Formula: see text], PA@TiC[Formula: see text], and PA@NiC[Formula: see text] complexes in the absences and presence of static electrical field (SEF) (SEF[Formula: see text], SEF[Formula: see text], SEF[Formula: see text], and SEF[Formula: see text] a.u.) are calculated, and results indicated that the [Formula: see text], [Formula: see text], and [Formula: see text] values for all studied complexes in gas media are negative and exothermic. In the presence of water solvent, the [Formula: see text] 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 C[Formula: see text] is electrostatic- and van der Waals-type. The computational results suggest that the ScC[Formula: see text], TiC[Formula: see text], and NiC[Formula: see text] nanocages can be used as good candidates for the delivery and sensor of the PA drug.