Adsorption of Diospyrin on the surface of CC/AlN/AlP/GaN Nanotubes: A DFT investigation

• Distribution of charges all over the systems is evidence of chemical improvement. • Enhancement of the bioactivity with nanocage complexes. • Nanocages/nanotubes could be a good contestant for drug discovery. • Solvent effects of DO in nanocage systems greatly affect drugability. Density Functional Theory calculations were applied to explore the adsorption behaviors of Diospyrin (DO) on the CC/AlN/AlP/GaN nanostructures in gas and solvent phases. The drug molecule has a distinct binding characteristic on different nanotubes/Nano cages. The calculated adsorption energy for DO was found to be −86.97, for DO-AlN complex are −25.99 for DO-AlP, −2.77 for DO-CC, and −67.27 kcal/mol for DO-GaN complexes. Drug adsorption on AlN and GaN is more powerful than AlP and CC nanotubes. Furthermore; the drug adsorption in the studied systems is found to be more favorable in the aqueous phase than in the gas phase. We are anticipated that our findings on drug nanotubes’ adsorption and electronic properties will open a new way for drug delivery experts in developing new drug delivery vehicles.