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

The potentiality of BN and AlN 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 () and adsorption () energies showed higher negative values for Molnupiravir···AlN complexes compared with Molnupiravir···BN 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 BN and AlN nanocarriers were efficient candidates for delivering the Molnupiravir drug. From the thermodynamic perspective, the adsorption process of Molnupiravir drug over BN and AlN nanocarriers had spontaneous and exothermic nature. The ESP, QTAIM, NCI, and DOS observations exposed the tendency of BN and AlN to adsorb the Molnupiravir drug. Overall, these findings proposed that the BN and AlN nanocarriers are efficient aspirants for the development of the Molnupiravir anti-COVID-19 drug delivery process.Communicated by Ramaswamy H. Sarma.