ABSTRACT
The potentiality of B12N12 and Al12N12 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···Al12N12 complexes compared with Molnupiravir···B12N12 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 B12N12 and Al12N12 nanocarriers were efficient candidates for delivering the Molnupiravir drug. From the thermodynamic perspective, the adsorption process of Molnupiravir drug over B12N12 and Al12N12 nanocarriers had spontaneous and exothermic nature. The ESP, QTAIM, NCI, and DOS observations exposed the tendency of BN and Al12N12 to adsorb the Molnupiravir drug. Overall, these findings proposed that the B12N12 and Al12N12 nanocarriers are efficient aspirants for the development of the Molnupiravir anti-COVID-19 drug delivery process.Communicated by Ramaswamy H. Sarma.
ABSTRACT
The tendency of Al12N12 nanocarrier toward adsorbing Favipiravir (FPV), an anti-COVID-19 drug, was obviously unveiled within five configurations via O∙∙∙, N∙∙∙, and F∙∙∙Al interactions. The geometric and electronic properties of Al12N12 nanocarrier, FPV drug, and FPV∙∙∙Al12N12 complexes were thoroughly evaluated in gas and water phases. Among all the studied complexes, the most preferential negative interaction and adsorption energies were ascribed to configuration A with values of –51.11 and –38.82 kcal/mol, respectively. Symmetry-adapted perturbation theory (SAPT) analysis addressed the electrostatic force as the most dominant energetic component beyond the occurrence of the adsorption process within the studied complexes. Apparently, significant changes were noticed within the distributions of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the FPV and Al12N12 before and after the adsorption process. Noticeable increments in softness and decrement in hardness were also observed after the adsorption process, ensuring strong interactions within the studied complexes. The adsorption process was also studied in the water phase. The negative values of thermodynamic parameters ensured that the adsorption process had spontaneity and exothermic nature within almost all the studied complexes. Further favorability of the adsorption of FPV was noticed over the surface of Al12N12 nanocarrier compared to the B12N12 analog. For the FPV∙∙∙B12N12 complexes, unfavorable Gibbs free energy (ΔG) values along with neglected recovery time values revealed the bare tendency of the B12N12 nanocarrier toward adsorbing FPV drug. The findings of the presented study will serve as a springboard for further research into Al12N12 nanocarrier as well as the delivery of the FPV anti-COVID-19 drug.