Apigenin-loaded polyester bowtie dendrimer as a nanocarrier: a theoretical investigation

Lung cancer is one of the leading causes of cancer-related deaths worldwide. This disease has several treatment options, but one of the most effective treatments is drug therapy. In this context, a theoretical study was conducted on the interaction of apigenin (API) with a polyester bowtie dendrimer (DEN) as a nanocarrier. The investigations showed that the complexes were formed through hydrogen bonding. The positive values ​​of the Gibbs free energy changes (ΔG > 0) in aqueous medium indicated that the processes were not spontaneous, although the negative values ​​of the binding energies (Eads) and enthalpy suggested that interactions could occur, and the API-DEN complex had favorable interaction and recovery times in aqueous medium. After the API molecule was adsorbed, the HOMO–LUMO gap values decreased significantly for the structures, and therefore, electrical conductivity increased accordingly. In addition, sensor response factors, Fermi energy levels, and variations in the work function of API were calculated and examined. Topological analyses based on the quantum theory of atoms in molecules (QTAIM) and non-covalent interactions (NCI) allowed the description of molecular interactions. The electron localization function (ELF) was discussed. Ultraviolet-visible (UV-Vis) spectra showed that both isolated API and DEN systems were modified by the interaction between these two compounds. Finally, the interactions between API and DEN produced favorable results, which can be attributed to the polyester dendrimer being an effective nanocarrier for the drug delivery of the herbal compound API.