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Human skin barrier structure and function analyzed by cryo-EM and molecular dynamics simulation.

Magnus Lundborg1, Ali Narangifard2, Christian L Wennberg3

  • 1ERCO Pharma AB, Science for Life Laboratory, Solna, Sweden.

Journal of Structural Biology
|April 28, 2018
PubMed
Summary

Researchers developed a new molecular model of the skin barrier using simulations and cryo-electron microscopy. This advanced model accurately predicts skin permeability for drugs and toxicants.

Keywords:
Cryo-EMLipidsMolecular dynamics simulationSkin permeationStratum corneum

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Area of Science:

  • Biophysics
  • Materials Science
  • Dermatology

Background:

  • The human skin's permeability barrier is crucial for protection and is primarily composed of intercellular lipids in the stratum corneum.
  • Existing models, like the splayed bilayer model, offer insights but lack detailed molecular organization and constituent roles.

Purpose of the Study:

  • To analyze the molecular structure and function of the human skin permeability barrier.
  • To develop a validated molecular dynamics simulation model of the skin barrier.

Main Methods:

  • Utilized molecular dynamics simulations.
  • Validated simulations against cryo-electron microscopy data from near-native human skin.
  • Performed stepwise structural and compositional modifications to refine the molecular model.

Main Results:

  • Achieved a thermodynamically stable molecular dynamics model with simulated electron microscopy patterns closely matching experimental data.
  • Demonstrated that lipid composition mirroring human stratum corneum yielded superior pattern matching.
  • The best-fit model's predicted water permeability and thermotropic behavior align with human skin properties.

Conclusions:

  • The refined molecular dynamics model provides an accurate representation of the skin barrier's lipid organization.
  • This model can enhance physics-based predictions of drug and toxicant permeability through skin.
  • The methodology may be applicable to analyzing other biomolecular systems using cryo-electron microscopy data.