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

Abstract

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.