Molecular dynamics simulation study of Glycine tip-functionalisation of single-walled carbon nanotubes as emerging nanovectors for the delivery of anticancer drugs

In this work, molecular dynamics (MD) simulations have been performed to explore dynamic properties of three anticancer drugs including Exemestane (EXE), Letrozole (LTZ) and Fulvestrant (FLV) interacting with single-walled carbon nanotubes (SWCNTs) as drug delivery systems in a biological environment. Furthermore, the effect of functionalisation of SWCNTs with Glycine (Gly) group on the drug adsorption process is investigated. The MD simulation results show that among three investigated drugs, FLV with high hydrophobic characteristic exhibits the strongest affinity for hydrophobic SWCNT (16, 8) in terms of the binding free (ΔGbin) amount energy. Moreover, strong binding of FLV drug molecules on the functionalised single-walled carbon nanotube (f-SWCNT) with (16, 0) chirality is facilitated by more active sites available for hydrogen bond (HB) formation between drug molecules and the functional groups of SWCNT. Because of more number of HBs in the simulation system, there are more numbers of hydrophilic interactions between the adsorbed drug molecules and the functional groups of the nanotube.