Coarse-Grained Simulations of Release of Drugs Housed in Flexible Nanogels: New Insights into Kinetic Parameters

The diffusion-controlled release of drugs housed in flexible nanogels has been simulated with the help of a coarse-grained model that explicitly considers polymer chains. In these in silico experiments, the effect of its flexibility is assessed by comparing it with data obtained for a rigid nanogel with the same volume fraction and topology. Our results show that the initial distribution of the drug can exert a great influence on the release kinetics. This work also reveals that certain surface phenomena driven by steric interactions can lead to apparently counterintuitive behaviors. Such phenomena are not usually included in many theoretical treatments used for the analysis of experimental release kinetics. Therefore, one should be very careful in drawing conclusions from these formalisms. In fact, our results suggest that the interpretation of drug release curves in terms of kinetic exponents (obtained from the Ritger–Peppas Equation) is a tricky question. However, such curves can provide a first estimate of the drug diffusion coefficient.