Study on Sunitinib Adsorption on Graphene Surface as an Anticancer Drug

Document Type: Research Paper


1 Department of Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran

2 Department of Chemistry, Faculty of Science, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran


In recent years, Nano technology and its application have moved to discovering chemical
therapy drugs. Research, development for finding new targets in tumors, targeting methods
and stabilizing the nano particle in targeted cells is based on drug delivery and its crucial
effect. Examining the computational controlled drug delivery by graphene sheets has become
very significant due to numerous side effects of this drug especially on nervous system as a
result of direct injection. In this work, adsorption of Sunitinib on Si and Al or nitrogen doped
graphene has been studied using density functional theory. Doping Si or Al significantly
affects the adsorption of Sunitinib over graphenes. Still, not much impact of doping Ni on
graphene is observed. Interaction energy, estimated using the super molecular approach
ranges from 54.97 KJ mol−1 to 63.95 KJ mol−1 in the gas phase. Furthermore, the calculated
density of states (DOS) shows the existing of noteworthy orbital hybridization between
Sunitinib and Si or Al doped graphene during the adsorption process which is trying out to
strong interaction while there is no evidence for hybridization between the those molecules
and the pristine graphene. 11C and 1H chemical shielding correlate noticeably with the
derivatives graphene. 11C, 27Al and 2H nuclear quadrupole coupling constants, CQ, and
asymmetry parameter, η, reveal the remarkable effect of Sunitinib adsorption on electronic
structure of the graphene.