DFT study of D-Penicillamine adsorption on Al and Ga doped boron nitride (Al-B₁₁N₁₂ and Ga-B₁₁N₁₂) nanoclusters as drug delivery agents

A comprehensive computational investigation was performed in this study on the adsorption of a penicillamine (PCA) molecule as drug onto Al- and Ga-doped B₁₂N₁₂ nanoclusters in aqueous and chloroform environments, using density functional theory calculations. The main aim was to evaluate the capability of the nanocluster in drug delivery applications. The PCA molecule interacts effectively with Al- and Ga-doped clusters via its four nucleophilic sites: amine, carbonyl, hydroxyl, and thiol. Using the computational results, the most stable adsorption complexes were obtained when the PCA molecule adsorbs through its amine group with −4.75 and −4.67 eV adsorption energies for Al-B₁₁N₁₂ and Ga-B₁₁N₁₂ nanocages, respectively. The adsorption of the PCA molecule decreases the HOMO–LUMO gaps and the global hardness of the doped clusters, which corroborated increases in reactivity of the considered clusters for drug delivery purpose. Our computational studies exhibit that Al and Ga atoms doping improves the drug delivery capacity of B₁₂N₁₂ nanoclusters.