2D biphenylene-based nanostructures as prospective drug delivery carriers of carvedilol and levosim: DFT study

Drug delivery using 2D biphenylene-based nanostructures is investigated using DFT calculations. The explored nanostructures are energetically and dynamically stable with negative binding energies and real vibration frequencies. The high adsorption energy of ∼ -2.1 eV indicates the successful loading of the heart drugs (carvedilol and levosim). The chemical modification promotes adsorption by adding new adsorption sites at the edges. Surprisingly, no substantial change in the electronic structure following drug adsorption which is important for efficient drug release. Further analyses on natural charge and non-covalent interactions show noticeable charge transfer and non-covalent interactions between the drug and the biphenylene-based nanostructures.