The adsorption of Doxepin (DOX) drug on the surfaces of B12N12 and Al12N12 nanoclusters was studied by using DFT and TD-DFT calculations at the B3PW91 method and 6–31 + G* basis set in the solvent (water). The adsorption effect of the DOX drug on the bond lengths, electronic properties, and dipole moment of the B12N12 and Al12N12 nanoclusters was studied. The change in λmax was assessed by an investigation of calculated UV spectra. NBO analysis displayed a charge transfer between DOX and two nanoclusters. The LOL and ELF values of the B–N bond are the greater than B–O, Al–O, and Al–N bonds, confirming stronger interaction between the boron atom of B12N12 nanocluster and the nitrogen atom of the DOX drug. It is found that the B12N12 nanocluster can be suitable as a drug carrier system for the delivery of DOX drug. The results of our study can be used to design a suitable carrier for the DOX drug.
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