胶束载药过程机理的耗散离子动力学模拟研究

he entrapment efficiency of a drug into self-assembled polymeric micelles is commonly found to be extremely low. Drug diffusion into the core of micelles is an important process that affects the micelle loading capacity and efficiency of hydrophobic drugs. Herein, dissipative particle dynamics (DPD) simulations are carried out to study the drug diffusion abilities into the core of micelles after the core-shell structure of micelle is formed, which is the key issue that affects drug laoding efficiencies. Topological structures of drug, hydrophobic block length of polymer, as well as the compatibility between the drug and the hydrophobic block have significant effects on drug loading efficiencies and drug distributions inside micelles. Especially the interaction parameter of 10 rc results in 100% drug loading efficiency and very homogeneous distribution of drug molecules in the core of micelles. We also provide insights into the relationship between drug loading efficiency and micelle stability, which can facilitate the development of stable drug loaded micelles. The present study provides a mechanism study of micellar drug loading on microscale level, which may provide ideas for future experimental preparation of stable drug loaded micelles with high drug loading efficiencies.