Sensing drug substances by nanostructures are very important in accordance with the management of targeted drug delivery processes and drug substances detections. Boron nitride (BN), aluminum nitride (AlN), and gallium nitride (GaN) decorated carbon cage (BN-C, AlN-C, and GaN-C) scaffolds were assessed towards sensing the thiamazole (TMZ) drug through the wB97XD/6–31 + G* level of density functional theory (DFT) computations. The singular models were optimized and their combinations to each other were stabilized to obtain the interacting TMZ@Scaffold bimolecular complexes and their corresponding features. The results indicated the existence of non-covalent physical interactions between the substances and their electronic features indicated possibility of sensing function for the investigated scaffolds. Based on the variations of values of adsorption energy and energy gap, the features ...