The efficacy of pure and aluminum (Al)-doped boron nitride nanocarriers (B₁₂N₁₂ and AlB₁₁N₁₂) in adsorbing Chlormethine (CM), an anti-cancer drug, was comparatively dissected by means of the density functional theory method. The CM∙∙∙B₁₂N₁₂ and ∙∙∙AlB₁₁N₁₂ complexes were studied within two configurations, A and B, in which the adsorption process occurred via N∙∙∙ and Cl∙∙∙B/Al interactions, respectively. The electrostatic potential affirmations confirmed the opulent ability of the studied nanocarriers to engage in delivering CM via two prominent electrophilic sites (B and Al). Furthermore, the adsorption process within the CM∙∙∙AlB₁₁N₁₂ complexes was noticed to be more favorable compared to that within the CM∙∙∙B₁₂N₁₂ analog and showed interaction and adsorption energy values up to –59.68 and −52.40 kcal/mol, respectively, for configuration A. Symmetry-adapted perturbation theory results indicated that electrostatic forces were dominant in the adsorption process. Notably, the adsorption of CM over B₁₂N₁₂ and AlB₁₁N₁₂ nanocarriers exhibited predominant changes in their electronic properties. An elemental alteration was also revealed for the softness and hardness of B₁₂N₁₂ and AlB₁₁N₁₂ nanocarriers before and following the CM adsorption. Spontaneity and exothermic nature were obviously observed for the studied complexes and confirmed by the negative values of thermodynamic parameters. In line with energetic manifestation, Gibbs free energy and enthalpy change were drastically increased by the Al doping process, with values raised to –37.15 and –50.14 kcal/mol, respectively, for configuration A of the CM∙∙∙AlB₁₁N₁₂ complex. Conspicuous enhancement was noticed for the adsorption process in the water phase more than that in the gas phase and confirmed by the negative values of the solvation energy up to −53.50 kcal/mol for configuration A of the CM∙∙∙AlB₁₁N₁₂ complex. The obtained outcomes would be the linchpin for the future utilization of boron nitride as a nanocarrier.

Adsorption amplitude of the aluminum phosphide (Al₁₂P₁₂) nanocage toward the 2-Mercaptopyridine (MCP) drug was herein monitored based on density functional theory (DFT) calculations. The adsorption process through MCP⋅⋅⋅Al₁₂P₁₂ complex in various configurations was elucidated by means of adsorption (E_ads) energies. According to the energetic affirmations, the Al₁₂P₁₂ nanocage demonstrated potential versatility toward adsorbing the MCP drug within the investigated configurations and exhibited significant negative adsorption energies up to −27.71 kcal/mol. Upon the results of SAPT analysis, the electrostatic forces showed the highest contributions to the overall adsorption process with energetic values up to −74.36 kcal/mol. Concurrently, variations of molecular orbitals distribution along with alterations in the energy gap (E_gap) and Fermi level (E_FL) of the studied nanocage were denoted after adsorbing the MCP drug. The favorable impact of water solvent within the MCP⋅⋅⋅Al₁₂P₁₂ complexes was unveiled and confirmed by negative solvation energy (ΔE_solv) values up to −17.75 kcal/mol. According to thermodynamic parameters, the spontaneous and exothermic natures of the considered adsorption process were proclaimed by negative values of ΔG and ΔH parameters. Significant changes in the IR and Raman peaks, along with the appearance of new peaks, were noticed, confirming the occurrence of the targeted adsorption process. Furthermore, the adsorption features of the MCP drug on the Al₁₂N₁₂ nanocage were elucidated and compared to the Al₁₂P₁₂ analog. The obtained results demonstrated the higher preferability of Al₁₂P₁₂ nanocage than the Al₁₂N₁₂ candidate towards adsorbing the MCP drug without structural distortion.

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 (E_int) and adsorption (E_ads) 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