Designing a nanoparticle-containing polymeric substrate for detecting cancer cells by computer simulations

Abstract

Efficient and accurate detection of cancer cells (from normal cells) is of great importance in cancer diagnosis and prognosis. In this work, we design a new type of polymeric substrate containing nanoparticles for detecting cancers by the dissipative particle dynamics (DPD) simulation. It is found that the cancer cells and the normal cells can be indeed distinguished since the uptake number of nanoparticles from the substrate is different. The competition between the nanoparticle–cell specific interaction and nanoparticle–polymer non-specific interaction is the main factor for different uptake behaviors. Moreover, the dynamics of the nanoparticle diffusion in the polymer layer also plays an important role in the detection. To improve the detection accuracy, we further investigate the effect of the polymer type and density as well as the ligand type on the detection, and find that there may exist an optimal parameter to maximize the difference between cancer cells and normal cells. The present study may provide useful insights into the design of functionalized substrate-based nanodevices in biomedicine.