Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug: a molecular dynamics simulation study.

In this work, molecular dynamics simulations are used to study the adsorption of paclitaxel (PTX) drug on the graphene-based nanomaterials including graphene (G), graphene oxide (GO), and functionalized GO with chitosan (GO-CS). The drug is adsorbed through different patterns on the surface of graphene-based nanomaterials. Our results show that PTX on graphene is adsorbed more quickly than other systems. Comparing center of mass (COM) in GO and GO-CS systems indicated that PTX approaches GO-CS surface faster than GO surface. The binding of PTX molecule to graphene surface is stronger than the other investigated systems. Our study indicated that π-π stacking and hydrophobic interactions are the main driving forces for the adsorption of the drug on graphene, while the adsorption of PTX on GO-CS is dominated by the formation of hydrogen bonds. It is found that the number of hydrogen bonds in PTX-GO-CS system is more than that of PTX-GO emphasizing the advantages of the functional group of chitosan in improving the adsorption of the drug onto nanomaterial. These results suggest that hydrogen bond, π-π stacking, and hydrophobic interactions play a key role in the adsorption of PTX in graphene-based nanomaterials. In spite of similar dimensions of investigated nanomaterials, the difference in surface chemistries and also the type of functional group can be effective factors in determining their interactions with PTX.