A Study on the Electronic and Structural Properties of C12X8 (X = C, B) and Their Interaction with Glycine with Potentially Drug Delivery Vessels

In this paper, the structural properties of C20 and C12B8 fullerene interacting with glycine based on three active sites of glycine and one C atom or one B atom in C12B8 were analyzed through the density functional theory. It was found out that the binding of glycine to C12B8 generated a complex. Our results were extremely relevant in order to identify the potential applications of functionalized C12B8 as drug delivery systems. Glycine prefered to interact with the C12B8 cage via its carbonyl oxygen (B=O) active site. B atoms were relatively favored in energy over the C atoms in the C12B8 – glycine while the stable ordering of three active sites on glycine molecule was =O site> –O site> –N site.