Study on Sunitinib Adsorption on Graphene Surface as an Anticancer Drug

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.