NSAID solubilisation promotes morphological transitions in Triton X-114 surfactant micelles

The structural properties of micelles formed by the non-ionic surfactant, Triton X-114 (TX-114), were investigated using all-atom molecular dynamics (MD) simulations. Additionally, we effect solubilisation sodium salts two nonsteroidal anti-inflammatory drugs, ibuprofen and indomethacin, upon TX-114 micelles. micelle in absence drugs has an aspherical shape. We find that as continues to solubilise drug molecules, its shape becomes even more elongated. solubilised molecules are observed take orientations within core allows their carboxyl groups remain hydrated surrounding interfacial solvent. Also increased aggregation indomethacin via π-π stacking chlorobenzene group leads destabilisation micelle. In ibuprofen-loaded micelle, where do not aggregate same degree, drug-loaded remains stable. These results provide a mechanistic description how NSAIDs drives morphological changes show physico-chemical both surfactants can play significant role stabilisation delivery vehicles.