A Study on the Electronic and Structural Properties of C12X8 (X = C, B) and Their Interaction with Glycine with Potentially Drug Delivery Vessels
محورهای موضوعی : Journal of Physical & Theoretical ChemistryF. Naderi 1 , H. Hajizadeh 2 , H. Masoomi 3 , A. R. Salehi 4
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کلید واژه: C12X8, glycine active site, DFT, HOMO-LUMO gap,
چکیده مقاله :
In this paper, the structural properties of C20 and C12B8 fullerene interacting with glycine based onthree active sites of glycine and one C atom or one B atom in C12B8 were analyzed through thedensity 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 functionalizedC12B8 as drug delivery systems. Glycine prefered to interact with the C12B8 cage via its carbonyloxygen (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> Nsite.
