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

Abstract

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