Theoretical progress on amino-carboxy-functionalized graphene surfaces

DODERO, G.; G. ROMAN; E. NOSEDA GRAU; A. DIAZ COMPAÑY; S. SIMONETTI

Berlín

Congreso; 14th European Congress of Chemical Engineering and 7th European Congress of Applied Biotechnology; 2023

The design of new drug delivery systems is attracting more research attention, with the aim of finding helped therapeutic strategies to decrease the frequency of drug administration and increasing the efficiency of the medicine. Porous materials have been proposed for modifying drug delivery because their low-cost and biocompatible variety. Several studies have been performed using one functional specie, in opposite of the fuctionalization with two or more groups that is very lesser explore. In this research, different graphene surfaces have been proposed for modifying drug delivery of mesalazine as drug model. The adsorption of the drug on pristine graphene and functionalized graphene with amino group and amino-carboxyl groups were analyzed at the level of the Functional Density Theory (DFT) using the Vienna Ab initio Simulation Package (VASP). Conclusive results were observed regarding the advantage of using the functionalized graphene surface with both amine and carboxyl groups due to its greater stability in the adsorption energy compared to the lower energies obtained for pristine and amine functionalized graphene. The major changes in adsorption can be attributed to the changes in the frontier orbitals of mesalazine specie at basic pH, and the decreased gap between valence-conduction bands on the bi-functionalized graphene that facilitate the interactions between the drug and graphene surface