DFT Study of Sunitinib (drug anticancer) adsorption on graphene surfaces: Calculation of binding energies, NMR, NQR, and DOS parameters

Adsorption of Sunitinib on Si and Al or nitrogen-doped graphene has been studied using the density functional theory (DFT). Doping Si or Al significantly affected the adsorption of Sunitinib on the graphene. However, doping Ni on graphene didn’t exhibit very effective. Interaction energy, calculated using the super molecular approach ranged from 35.7 kJ mol−1 to 80.3 kJ mol−1 in the gas phase. Furthermore, the calculated density of states (DOS) confirmed the existence of orbital hybridization between Sunitinib and Si/Al-doped graphene during the adsorption process. This demonstrated a strong interaction while there was no evidence of hybridization between those molecules and the pristine graphene. 11C and 1H chemical shielding correlated noticeably with the graphene derivatives. Nuclear quadrupole coupling constants and asymmetry parameters for 11C, 27Al, and 2H revealed the significant effect of Sunitinib adsorption on electronic structure of the graphene

کلیدواژه ها:

Graphene ، Binding Energy ، Chemical Shielding ، NMR ، NQR ، DFT