A coarse-grained model of targeted drug delivery from responsive polymernanoparticles

Abstract

We develop a computer model of drug diffusion from polymer core–shell nanoparticles. In particular, our coarse-grained model simultaneously captures the dynamics of the polymer nanoparticle and the diffusion of the encapsulated drug. This allows us to investigate the drug release from nanoparticles with different shell properties, and in particular, nanoparticles with a pH-responsive shell material. We find that an increase in shell hydrophobicity, in response to the more acidic environment near cancerous tumors, could increase the release rate of a chemotherapeutic agent. Such “smart” nanoparticles can, therefore, help limit the exposure of healthy tissue to cytotoxic drugs.