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A simple, predictive, structure-based skin permeability model.

P Buchwald1, N Bodor

  • 1Center for Drug Discovery, University of Florida, Gainesville 32610-0497, USA.

The Journal of Pharmacy and Pharmacology
|August 24, 2001
PubMed
Summary
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A new structure-based model accurately predicts human skin permeability, simplifying drug development. This computational approach bypasses experimental data, enabling direct estimation for any molecule with a known structure.

Area of Science:

  • Pharmacokinetics and Drug Delivery
  • Computational Chemistry
  • Dermatology

Background:

  • The octanol-water partition coefficient (Kow) is crucial for understanding drug absorption.
  • Existing models for skin permeability often rely on experimental data and can have interrelated parameters.
  • A simple, molecular size-based model was previously developed for Kow.

Purpose of the Study:

  • To develop a fully structure-based model for predicting human skin permeability.
  • To improve upon existing models by eliminating parameter interrelatedness and experimental data requirements.
  • To create a computerized tool for direct skin permeability estimation.

Main Methods:

  • Extension of a molecular size-based model.
  • Development of structure-based equations for skin permeability.

Related Experiment Videos

  • Computerization of the predictive model.

    • Main Results:

    • An entirely structure-based model for human skin permeability was successfully developed.
    • The new model's equations are simpler and avoid physicochemical parameter interrelatedness.
    • The model is consistent with fundamental physicochemical principles of skin penetration.

    Conclusions:

    • The developed model allows for direct, structure-based estimation of skin permeability.
    • This computational approach eliminates the need for experimental Kow or other data.
    • The model offers a simplified and efficient method for assessing potential skin penetration of molecules.