Aluminum modified activated carbon: computacional study of 5-Fu adsorption

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

Conferencia; Quantum Technology International Conference; 2018

5-Fluorouracil (5-FU) is one of the most successful agents in the medication of, stomach, colorectal carcinoma, neck and head cancers. Regardless of the improvement made with the introduction of new cytotoxic agents and medical training, it is needed to investigate the adsorption properties of this drug on the selected carrier matrix for more efficient therapies. The adsorption of 5-Fluorouracil (5-FU) molecule on the pristine and Al-doped activated carbon (AC) was investigated by using Vienna Ab-initio Simulation Package. It is found that 5-Fu molecule is only weakly adsorbed on the pristine AC with high adsorption energy and large surface distance. In contrast, the molecule shows strong interactions with the Al-doped AC confirmed by the lesser adsorption energy, the charge transfers on Al-modified zone and the significant changes in the DOS at the Fermi level. The results of our study suggest that Al dopant increases the adsorption capacity of AC enhancing its interactions with polar atoms of the adsorbate, hence improving its adsorption properties.