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Area of Science:

  • Biophysics
  • Computational Chemistry
  • Pharmacology

Background:

  • Permeation enhancers (PEs) transiently increase epithelial membrane permeability.
  • The precise mechanism of action for PEs remains largely unknown.
  • Understanding PE-membrane interactions is crucial for drug delivery.

Purpose of the Study:

  • To investigate the interaction between salcaprozate sodium (SNAC) and sodium caprate (C10) with lipid membranes.
  • To elucidate the mechanism by which PEs influence membrane permeability at a molecular level.

Main Methods:

  • Extensive all-atom molecular dynamics (MD) simulations were employed.
  • Free energy calculations were used to assess PE-membrane association.
  • Equilibrium distribution and aggregation propensity of PEs were analyzed.

Main Results:

  • Neutral PEs show favorable free energy association with membranes.
  • PE aggregation is more pronounced in aqueous solution than within lipid bilayers.
  • PEs distribute rapidly within membranes, forming no pores or membrane disruptions.
  • Micelle formation in solution does not lead to membrane rupture under simulated conditions.

Conclusions:

  • PEs insert into lipid membranes through an equilibrium or near-equilibrium process.
  • This study provides a foundation for understanding how PEs affect the permeation free energy of coformulated drugs.
  • Findings challenge the notion of PEs acting via membrane disruption.