Assessment of two-dimensional materials on the biological membrane permeability of Epirubicin anti-cancer drug

Abstract

Since the applications of graphene (GNS) and Molybdenum disulfide (MoS2) in biomedicine are limited due to low intrinsic solubility in aqueous media, non-covalently modification of the surface of graphene and MoS2 by polymers is known as a strategy to increase solubility and biocompatibility. Hence, we are applied molecular dynamics (MD) simulations to evaluated drug carrier efficiency of GNS and MoS2 for loading of Epirubicin (EPIR) drug in the presence of Poly(N-isopropyl acrylamide) (PNIPAM) polymer. The dominance of the hydrophobic force between drug and nanosheets especially during the interaction of EPIR molecules with MoS2 is found. Changing degree of polymerization from two monomers to ten monomers leads to increasing the hydrophobic interaction of PNIPAM with two-dimensional materials which is associated with a progressive decrease of the hydrophobic interaction of EPIR-GNS/EPIR-MoS2. The delivery of Epirubicin loaded on GNS/MoS2 in the absence and presence of PNIPAM molecules across membrane is also investigated. After entering of MoS2 loaded by EPIR drugs in the presence and absence of PNIPAM molecules into the center of bilayer, the mechanical damage of the membrane is observed. Whereas, the ability of GNS to interact with lipid molecules of membrane is weak and only some lipids extract from the membrane.