(466a) The Design Of Self-Assembled Block Copolymer Nanoparticles For Cancer Therapy Using Computer Simulation

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. In this talk, we 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 find that the presence of drug in the system affects the conditions at which micellization occurs. We also find that too little or too much attraction between hydrophobic head blocks can lead to poor encapsulation. We also explore the mechanism and kinetics of drug-carrying nanoparticle assembly. We find that as head-head interaction strength increases, micellization time decreases. We propose that as micelles form more quickly, there is less opportunity for drugs to become encapsulated within the nanoparticle, and thus encapsulation efficiency decreases as we see in simulations. Our results can be used by experimentalists as a framework for optimizing the drug encapsulation process.