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Density purpose theory (DFT) had been methodically used. Communication (Eint) and adsorption (Eads) energies showed greater negative values for Molnupiravir···Al12N12 buildings in contrast to Molnupiravir···B12N12 analogs. Symmetry-adapted perturbation theory (SAPT) results proclaimed that the adsorption process was predominated by electrostatic causes. Particularly, the alterations within the distributions associated with molecular orbitals ensured that the B12N12 and Al12N12 nanoc