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Predicting drug permeability through skin using molecular dynamics simulation.

Magnus Lundborg1, Christian L Wennberg1, Ali Narangifard2

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

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|June 5, 2018
PubMed
Summary
This summary is machine-generated.

A new atomistic molecular dynamics model accurately predicts compound permeability through skin. This computational approach aids in drug delivery and chemical toxicity assessments.

Keywords:
Drug permeabilityLipidsMolecular dynamics simulationSkin permeationStratum corneum

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Area of Science:

  • Biophysics
  • Computational Chemistry
  • Dermatology

Background:

  • Predicting skin permeability is crucial for transdermal drug delivery and chemical toxicity assessments.
  • Existing models often lack atomistic detail of the skin's complex barrier structure.

Purpose of the Study:

  • To develop and validate a novel atomistic molecular dynamics model for predicting skin permeability.
  • To investigate the relationship between skin barrier organization and compound permeation.
  • To analyze the mechanisms of action for various skin penetration enhancers.

Main Methods:

  • Utilized a new atomistic molecular dynamics model of the skin's barrier structure.
  • Validated the model against cryo-electron microscopy data from human skin.
  • Simulated skin permeability for reference compounds including benzene, DMSO, ethanol, codeine, naproxen, nicotine, testosterone, and water.
  • Compared simulated permeability with existing literature data.

Main Results:

  • The atomistic model successfully predicted skin permeability for multiple reference compounds.
  • Skin permeability predictions were validated against established literature data.
  • Investigated the influence of skin barrier molecular organization on compound permeation.
  • Demonstrated that skin penetration enhancers have varying mechanisms of action dependent on the permeating compound and enhancer concentration.

Conclusions:

  • The developed atomistic molecular dynamics model provides a reliable method for predicting skin permeability.
  • This computational approach can aid in screening drugs and toxic compounds for skin permeation.
  • Understanding enhancer mechanisms offers insights for optimizing transdermal delivery systems.