TY - JOUR
T1 - NSAID Solubilisation Promotes Morphological Transitions in Triton X-114 Surfactant Micelles
AU - Ishkhanyan, Hrachya
AU - Ziolek, Robert M.
AU - Barlow, David J.
AU - Jayne Lawrence, M.
AU - Poghosyan, Armen H.
AU - Lorenz, Chris D.
N1 - Funding Information:
Through C.D.L.’s membership within the UK HPC Materials Chemistry Consortium, which is funded by the Office of Science and Technology through the EPSRC High End Computing Programme (Grant No. EP/L000202, EP/R029431), the use of ARCHER, the UK National Supercomputing Service (http://www.archer.ac.uk) and the UK Materials and Molecular Modelling Hub (MMM Hub), which is partially funded by the EPSRC (EP/P020194/1, EP/T022213), was used for the molecular dynamics simulations presented in this work. A special thanks to “Tekeyan Trust London” whose funding has made H.I.’s research at KCL possible. R.M.Z acknowledges the Engineering and Physical Sciences Research Council (EPSRC) for the funding that allowed him to work on this project (EP/V049771/1).
Publisher Copyright:
© 2022 The Author(s)
PY - 2022/6/15
Y1 - 2022/6/15
N2 - 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 investigated the effect of the solubilisation of the sodium salts of two nonsteroidal anti-inflammatory drugs, ibuprofen and indomethacin, upon the structural properties of TX-114 micelles. The micelle in absence of the drugs has an aspherical shape. We find that as the micelle continues to solubilise drug molecules, its shape becomes even more elongated. The solubilised drug molecules are observed to take orientations within the core of the micelle that allows their carboxyl groups to remain hydrated by the surrounding interfacial solvent. Also we find that the increased aggregation of indomethacin via π-π stacking of its chlorobenzene group leads to destabilisation of the micelle. In the ibuprofen-loaded micelle, where the solubilised drug molecules do not aggregate to the same degree, we find that the drug-loaded micelle remains stable. These results provide a mechanistic description of how the solubilisation of NSAIDs drives morphological changes in TX-114 micelles. Additionally, we show how the physico-chemical properties of both surfactants and drug molecules can play a significant role in the stabilisation of drug delivery vehicles.
AB - 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 investigated the effect of the solubilisation of the sodium salts of two nonsteroidal anti-inflammatory drugs, ibuprofen and indomethacin, upon the structural properties of TX-114 micelles. The micelle in absence of the drugs has an aspherical shape. We find that as the micelle continues to solubilise drug molecules, its shape becomes even more elongated. The solubilised drug molecules are observed to take orientations within the core of the micelle that allows their carboxyl groups to remain hydrated by the surrounding interfacial solvent. Also we find that the increased aggregation of indomethacin via π-π stacking of its chlorobenzene group leads to destabilisation of the micelle. In the ibuprofen-loaded micelle, where the solubilised drug molecules do not aggregate to the same degree, we find that the drug-loaded micelle remains stable. These results provide a mechanistic description of how the solubilisation of NSAIDs drives morphological changes in TX-114 micelles. Additionally, we show how the physico-chemical properties of both surfactants and drug molecules can play a significant role in the stabilisation of drug delivery vehicles.
UR - http://www.scopus.com/inward/record.url?scp=85127666373&partnerID=8YFLogxK
U2 - 10.1016/j.molliq.2022.119050
DO - 10.1016/j.molliq.2022.119050
M3 - Article
SN - 0167-7322
VL - 356
JO - JOURNAL OF MOLECULAR LIQUIDS
JF - JOURNAL OF MOLECULAR LIQUIDS
M1 - 119050
ER -