Computer Simulations of Drug-Carrying Block Copolymer Nanoparticles for Cancer Therapy

Cancer chemotherapy often requires the untargeted delivery of large amounts of poorly soluble drugs. Block-copolymer nanoparticles are emerging as a viable vehicle for the transportation of chemotherapy drugs to their intended targets and as a means of increasing the solubility of the drugs, thus reducing the dosage that is necessary to fight tumors. We perform discontinuous molecular dynamics (DMD) simulations on systems containing block copolymers and drug molecules in order to understand how block copolymer nanoparticles assemble and what conditions encourage good encapsulation. We will detail the effect of system density, copolymer mole fraction, copolymer composition, and hydrophobic interaction between copolymer head and drug on the encapsulation efficiency and structural phase behavior of the system. We will also explore the internal structure of drug-carrying block copolymer micelles. We find that the presence of drug in the system affects the conditions at which micellization occurs. We also find that the presence of drug affects the nature of the phases that can be discovered, and that a strong head-drug interaction is important in encapsulating drugs. Our results can be used by experimentalists as a framework for optimizing the drug encapsulation process.