Premium
The Impact of Lipid Digestion on the Dynamic and Structural Properties of Micelles
Author(s) -
Pink Demi L.,
Foglia Fabrizia,
Barlow David J.,
Lawrence M. Jayne,
Lorenz Christian D.
Publication year - 2021
Publication title -
small
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.785
H-Index - 236
eISSN - 1613-6829
pISSN - 1613-6810
DOI - 10.1002/smll.202004761
Subject(s) - micelle , molecular dynamics , aqueous solution , chemical engineering , chemistry , degradation (telecommunications) , monomer , materials science , organic chemistry , chemical physics , computational chemistry , polymer , telecommunications , computer science , engineering
Self‐assembled, lipid‐based micelles, such as those formed by the short‐chain phosphocholine, dihexanoylphosphatidylcholine (2C6PC), are degraded by the pancreatic enzyme, phospholipase A 2 (PLA2). Degradation yields 1‐hexanoyl‐lysophosphocholine (C6LYSO) and hexanoic acid (C6FA) products. However, little is known about the behavior of these products during and after the degradation of 2C6PC. In this work, a combination of static and time‐resolved small angle neutron scattering, as well as all‐atom molecular dynamics simulations, is used to characterize the structure of 2C6PC micelles. In doing so a detailed understanding of the substrate and product aggregation behavior before, during and after degradation is gained. Consequently, the formation of mixed micelles containing 2C6PC, C6LYSO and C6FA is shown at every stage of the degradation process, as well as the formation of mixed C6LYSO/C6FA micelles after degradation is complete. The use of atomistic molecular dynamics has allowed us to characterize the structure of 2C6PC, 2C6PC/C6LYSO/C6FA, and C6LYSO/C6FA micelles throughout the degradation process, showing the localization of the different molecular species within the aggregates. In addition, the hydration of the 2C6PC, C6LYSO, and C6FA species both during micellization and as monomers in aqueous solution is documented to reveal the processes driving their micellization.