DFT study of mesalazine adsorption onto un-functionalized and amino-carboxyfunctionalized graphene

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

FlatChem

ELSEVIER SCIENCE SA

Año: 2020

2452-2627

Different graphene surfaces have been proposed for modifying drug delivery ofmesalazine as drug model. The adsorption of the drug with pristine graphene andfunctionalized graphene with amino group and amino-carboxyl groups were analyzedat the level of the functional density theory (DFT). Conclusive results were observedregarding the advantage of using the functionalized graphene surface with both amineand carboxyl groups due to its greater stability in the adsorption energy compared tothe lower energies obtained for isolated and amine functionalized graphene. The majorchanges in adsorption can be attributed to the changes in HOMO-LUMO orbitals ofmesalazine specie at basic pH, and the decreased gap between valence-conductionbands on the bi-functionalized graphene DOS spectrum that facilitate the interactionsbetween the drug and graphene surface.