Computational insights into B₁₂N₁₂ nanocage as a promising carrier for mesalazine delivery: a DFT study

The B₁₂N₁₂ nanocage is a stable and biocompatible nanostructure with high surface area and tunable electronic properties, making it a promising candidate for drug delivery applications. This study employed calculations based in Density Functional Theory (DFT) to investigate mesalazine adsorption's structural, electronic, and thermodynamic properties on B₁₂N₁₂ in gas-phase and aqueous environments. The adsorption energy (E_ads) values were consistently negative, confirming the thermodynamic favorability of mesalazine binding. The interactions were predominantly governed by hydrogen bonding, electrostatic forces, and van der Waals interactions, with stronger adsorption observed in water, indicating the role of solvation effects in enhancing drug stability. Electronic structure analysis revealed a notable reduction in the energy gap (E_g) of B₁₂N₁₂ upon mesalazine adsorption, with a maximum decrease of 37.75 % in the gas phase and 40.87 % in water. Furthermore, Fermi level shifts indicate charge transfer, reinforcing the strong drug-nanocarrier interaction. NCI and RDG analyses provided further insights into the stability and nature of the interactions. The RDG isosurfaces revealed steric repulsions, stabilizing van der Waals interactions, and strong hydrogen bonding interactions, confirming the stability of the mesalazine- B₁₂N₁₂ complex. Results demonstrate that B₁₂N₁₂ nanocage is a highly efficient and stable carrier for mesalazine, offering strong binding affinity, enhanced stability, and potential for controlled drug release. Future research should focus on experimental validation and surface functionalization strategies to further optimize B₁₂N₁₂-based nanocarriers for clinical applications in nanomedicine.