Coarse grained study of Pluronic F127: Comparison with shorter copolymers in its interaction with lipid bilayers and self-aggregation in water.

WOOD I; MARTINI MF; ALBANO JMR; CUESTAS ML; MATHET VL; PICKHOLZ M

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2016

0022-2860

The aim of this work is to understand the interactions of the poloxamer Pluronic F127,with lipid bilayers and its ability to self-associate in an aqueous environment. Moleculardynamics simulations at the coarse-grain scale were performed to address the behavior ofsingle Pluronic F127 and shorter poloxamers unimers in palmitoyl-oleoyl-phosphatidylcholinemodel membranes. According to the initial conditions and the poly-ethyleneoxide/poly-propylene oxide composition, in water phase the unimer chain collapses into acoil conformation or adopts an interphacial U-shaped ?or membrane spanningdistribution.A combination of poly-propylene oxide length, and the poly-ethylene oxideability to cover poly-propylene oxide, is determinant for the conformation adopted by theunimer in each phase. Results of the simulations showed molecular evidence of stronginteraction between Pluronic F127 and model membranes both in stable U-shaped andspan conformations. The knowledge of this interaction could contribute to improve drugpermeation. Additionally, we investigated the aggregation of one hundred Pluronic F127unimers in water forming a micelle-like structure, suitable to be used as drug deliverysystem models.