Effects of pH and UV on the stability, drug-loading and release behavior of alginate-based emulsion: A coarse-grained molecular dynamics simulation and experimental study

Abstract

The development of a green-friendly intelligent drug delivery system with maximum drug utilization is the hot spot in the current era of great health and the grand strategy of protecting the environment. However, the evolution of interface multi-scale structure and the micro-mechanism of drug controlled-release/extended-release in intelligent drug-loading system are still common basic research issues in related application development. Therefore, we innovatively explored the effects of pH and UV on the stability, drug-loading and release behavior of coumarin-based alginate (SA-AMC) emulsion by the scientific research method combination of computer simulation and experimental analysis. The simulation results showed that the shrinkage of SA under acidic condition and the dimerization of AMC at 365 nm UV could improve the stability of the emulsion. Meanwhile, the drug-loading capacity and extended-release effect of the emulsions were closely related to the stability of the emulsions, and the drug molecules could be controlled release under alkaline condition. The experimental results were in good consistent with the simulation results, which indicated that the computational simulation had the excellent fitting effect on the experimental conditions, and could understand the behavior of emulsifier molecules at the micro-scale while providing theoretical guidance for the design and optimization of drug delivery system for drug-loading emulsions.