Co-loading of herbal based curcumin and mitoxantrone anticancer drug on PEG and chitosan polymers for targeted cancer therapy: Computational molecular study

In the current study, molecular dynamics (MD) computations were implemented to investigate and evaluate the loading of two drugs, namely mitoxantrone (MTX) and curcumin (CUR) onto polymeric carriers. The carrier considered in this study included polyethylene glycol (PEG) and Chitosan (CHI) as biological macromolecules. Lennard-Jones (LJ) and electrostatic potentials were computed to estimate the molecular interactions between polymer chains and drug molecules for the purpose of drug delivery design. To determine the adsorption site of drug molecules on polymer chains, the radial distribution function (RDF) was computed and analyzed. There was a strong LJ interaction between MTX and CUR and the PEG chains. Furthermore, CHI chains possess strong electrostatic interactions because they contain charged groups. 10C and 10P have been indicated as suitable carriers for MTX. Since 3PC and 5PC contain PEG and CHI, they are appropriate for loading both mitoxantrone and CUR drug molecules. Additionally, 5PC has stronger binding energy than 3PC for MTX and CUR. These results can be used for the design of polymer-based drug carriers.