A DTF and Molecular thermodynamic Simulation on the Adsorption Inhibition of Cytarabine a Nucleotides as a Potential Inhibitor on the Alumnium Metal Surface

In this study, the substance was theoretically examined using computational techniques to provide more analysis on the cytarabine inhibition on the aluminum surface. Through DFT and molecular dynamic simulations, the quantum chemical approach was used to study the parameters. Al (۱۱۰) surface was chosen because of the atoms' close proximity and density on the surface. The local and global reactivity, as well as the Fukui function, were computed to determine the molecule's reactivity. The mechanism of cytarabine is assumed to display physiosorption with aluminum surface based on the predicted adsorption and binding energies (-۵۲.۴۷۶ and ۵۲.۴۷۶ Kcal/mol) and the negative value of the EHOMO which is -۵.۱۳۳eV. In conclusion, the molecule is described as an efficient aluminum inhibitor having just a mild inhibition on the studied aluminium surface.

کلیدواژه ها:

Aluminum ، Cytarabine ، Fukui-function ، Physiosorption ، Simulation