Study on Sunitinib Adsorption on Graphene Surface as an Anticancer Drug

Abstract

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