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 (Ebin) 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.