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The potentiality of B 12 N 12  and Al 12 N 12  nanocarriers to adsorb Molnupiravir anti-COVID-19 drug, for the first time, was herein elucidated using a series of quantum mechanical calculations. Density function theory (DFT) was systematically utilized. Interaction ( Eint ) and adsorption ( Eads ) energies showed higher negative values for Molnupiravir···Al 12 N 12  complexes compared with Molnupiravir···B 12 N 12  analogs. Symmetry-adapted perturbation theory (SAPT) results proclaimed that the adsorption process was predominated by electrostatic forces. Notably, the alterations in the distributions of the molecular orbitals ensured that the B 12 N 12  and Al 12 N 12  nanocarriers were efficient candidates for delivering the Molnupiravir drug. From the thermodynamic perspective, the adsorption process of Molnupiravir drug over B 12 N 12  and Al 12 N 12  nanocarriers had spontaneous and exothermic nature. The ESP, QTAIM, NCI, and DOS observations exposed the tendency of BN and Al 12 N 12  to adsorb the Molnupiravir drug. Overall, these findings proposed that the B 12 N 12  and Al 12 N 12  nanocarriers are efficient aspirants for the development of the Molnupiravir anti-COVID-19 drug delivery process. Communicated by Ramaswamy H. Sarma

Adsorption of Molnupiravir anti-COVID-19 drug over B 12 N 12 and Al 12 N 12 nanocarriers: a DFT study