Cation-pi interaction: A strategy for enhancing the performance of graphene-based drug delivery systems

Abstract

To enhance the therapeutic properties of doxorubicin (DOX), a series of novel drug delivery systems (DDS) based on the cation-π complex is designed. The effect of Li, Na, K, Be, and Mg cations on the uptake of doxorubicin on the graphene (G) nanosheet has been investigated using density functional theory (DFT) calculations. Here, to design complexes, each of these cations is individually sandwiched between the graphene and DOX. All of the studied systems are fully optimized at the M06-2X/6-31G** level of theory. The obtained results indicated that the G-Be-DOX and G-Li-DOX systems show good stability and are more stable than the G-DOX complex. The adsorption energy in the most stable complex (G-Be-DOX) is about