LAUSR

AbstractIn this work, we employ coarse-grained dissipative particle dynamics simulations with the hydrogen bonds added explicitly to study the drug encapsulation property, structure, and interactions of Pluronic L64/ibuprofen combinations. The coarse-grained simulations reveal that the computed total drug encapsulation efficiency is around 80% and the simulations show a decrease in the micelle size upon encapsulation of the drug in line with the experimental literature. The computed radial distribution functions point out that the micelle shrinkage can be caused by an increased local packing of the hydrophobic–hydrophilic units around each other, and the absence of water molecules inside the micelles when there are drug molecules present in the system. Overall, the coarse-grained DPD simulations predict the structural and drug encapsulation properties of a polymeric system consistent with the experiments, whereby bringing new insights to its molecular understanding in terms of micelle shrinkage upon inclusion of ibuprofen. Graphical abstractThe results of this paper demonstrate that the experimental behavior of a particular drug delivery system is captured to a great extent by the coarse-grained simulations.