DFT study of 5-Fluorouracil drug transported on activated carbon carrier

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

Congreso; Advanced Materials 2019 - Advanced Materials and Engineering Meeting; 2019

Our DFT study contributes to open new routes to design efficient materials as drug delivery systems. 5-FU molecule do not adsorbed efficiently on pristine activated carbon surface. This claim is confirmed by the high adsorption energy and the big molecule-surface distance. It is found that the 5-FU molecule major stabilized on Al-doped surface. The molecule remarkably tends to adsorb via its polar atoms with appreciable strong adsorption energy. The smaller adsorption energy, the charge transfers on Al-doped zone and the significant changes in the DOS at the Fermi level confirm the results and open a new perspective for designing novel drug delivery systems based on Al-doped carbon surfaces.