In this study, the stereoelectronic interaction and the reactivity of the nalidixic drug in pure boron nitride and boron nitride nanotubes were investigated using density functional theory (DFT) at the B3LYP level of theory and the 6/31G* basis set, and G09 calculations were performed. The Gibbs free energy values of the drug nalidixic acid, boron nitride nanotube, and doped boron nitride nanotube in the gas phase have been calculated to be -3.799, -6.2404, and -1.2622 Hartree, respectively. The values show that the stability of the mixtures is higher for the drug encapsulated in the doped boron nitride nanotube than for the pure nanotube. NBO analysis shows that for the mixture of the drug nalidixic acid and the doped boron nitride nanotube, the highest resonance (stability) energy due to the electron delocalization LP(2)O85→LP*(1)Al1 is equal to 39.86 kcal/mol. The total electron transfers between the drug and the doped boron nitride nanotube from the nalidixic acid drug to the doped nanotube are approximately 13 times greater than the total transfers from the nanotube to the drug. The bond energy gap drug significantly increases its conductivity when placed on a doped boron nitride nanotube. The drug bond gap energy significantly increases its conductivity when placed on a doped boron nitride nanotube. Also, a significant increase in the dipole moment is observed in the mixture of the drug with the doped boron nitride nanotube compared to the pure nanotube, indicating an increase in the interaction between the nalidixic acid drug and the doped nanotube. Therefore, doping boron nitride nanotubes can be a suitable drug delivery solution for drug delivery in biological systems.