Single-metal doped Al12N12 fullerene-like cages as carriers for targeted gingerol delivery in various solvents

Abstract

We investigated the delivery of gingerol (GGL) loaded onto pristine and B-, Mg-, and Ga-doped aluminum nitride (Al₁₂N₁₂) fullerene-like cages in water, methanol, and dichloromethane phases using density functional theory (DFT) to explore its potential for cancer treatment. The chemisorption of GGL via hydroxyl and carbonyl groups on the Al₁₂N₁₂ surface resulted in an enhanced the dipole moment and binding energy (E_bin) in the water phase compared to methanol and dichloromethane phases at the CAM-B3LYP method. This adsorption process resulted in slight shifts in the electronic structure of all the complexes. Adsorption analysis revealed that the hydroxyl group of GGL, unlike its carbonyl group, exhibits strong interactions with the B atom in Al₁₁BN₁₂, the Mg atom in Al₁₁MgN₁₂, and the Ga atom in Al₁₁GaN₁₂ fullerene-like cages. The Al₁₁MgN₁₂ and Al₁₁BN₁₂ fullerene-like cages exhibit weaker binding energies compared to Al₁₁GaN₁₂, resulting in shorter desorption times. This facilitates the delivery of GGL and increases its dipole moment, thereby enhancing its solubility. Additionally, GGL loaded onto Al₁₁MgN₁₂ increases hardness, electronegativity, and electrophilicity while decreasing softness, indicating enhanced stability and interaction capabilities. Moreover, Al₁₁MgN₁₂ exhibits high sensitivity to GGL molecules as a biosensor, owing to significant shifts in its energy gap compared to Al₁₁GaN₁₂ and Al₁₁BN₁₂ cages. Theoretical infrared (IR) spectroscopy calculations indicate changes in vibration frequencies due to GGL adsorption onto fullerene-like cages. Overall, the findings suggest that GGL-loaded Al₁₁MgN₁₂ has promising potential for improving solubility and efficacy in drug delivery systems for biological applications.