Polymer micelle assisted transport and delivery of model hydrophilic components inside a biological lipid vesicle: A coarse-grain simulation study

Understanding drug transportation and delivery mechanism from a molecular viewpoint is essential to find better treatment pathways. Despite the fact that many significant drugs such as anticancer doxorubicin and mitoxantrone are predominantly hydrophilic, an efficient methodology to deliver hydrophilic drug components is not well established. Here we explore this problem by studying "patchy" polymeric micelle assisted hydrophilic component transportation across a lipid membrane and delivery inside a biological lipid vesicle. Using the MARTINI force field as the basis, we study the interaction of polymeric micelle with DPPC lipid vesicles in detail. In order to facilitate hydrophilic drug transportation study, a primitive CG model for hydrophilic drug component is used. Extensive simulations carried out over hundreds of nanoseconds demonstrate successful encapsulation, transportation of hydrophilic components by patchy polymeric micelles. Results show the polymeric micelle releases a significant portion of hydrophilic contents inside the lipid vesicle. The present simulation study also reveals a possible mechanism for efficient hydrophilic component transportation and delivery. Insights from this study could potentially help the experimental community to design better delivery vehicles, especially for hydrophilic drug molecules.