ArticleBiophysical journal2008
Simulations of skin barrier function: free energies of hydrophobic and hydrophilic transmembrane pores in ceramide bilayers.
Article in Biophysical journal, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 44 citations in OpenAlex.
- In Silico Prediction of Stratum Corneum Partition Coefficients via COSMOmic and Molecular Dynamics Simulations.The journal of physical chemistry. B · 2023Article
- Preparation, Characterization and ex vivo Skin Permeability Evaluation of Type I Collagen-Loaded Liposomes.International journal of nanomedicine · 2023Article
- Improved Topical Drug Delivery: Role of Permeation Enhancers and Advanced Approaches.Pharmaceutics · 2022Review
- CPE-DB: An Open Database of Chemical Penetration Enhancers.Pharmaceutics · 2021Article
- Correlations Between Skin Barrier Integrity and Delivery of Hydrophilic Molecules in the Presence of Penetration Enhancers.Pharmaceutical research · 2020Article
- Synergy between chemical permeation enhancers and drug permeation across the tympanic membrane.Journal of controlled release : official journal of the Controlled Release Society · 2018Article
- Effect of Ceramide Tail Length on the Structure of Model Stratum Corneum Lipid Bilayers.Biophysical journal · 2018Article
- A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS.The journal of physical chemistry. B · 2016Article
- The physics of stratum corneum lipid membranes.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2016Article
- Structural and Thermodynamic Insight into Spontaneous Membrane-Translocating Peptides Across Model PC/PG Lipid Bilayers.The Journal of membrane biology · 2015Article
- Simulation study of the structure and phase behavior of ceramide bilayers and the role of lipid head group chemistry.Journal of chemical theory and computation · 2013Article
Corrections and comments
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Authors and funding
5 authors at 4 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Transmembrane pore formation is central to many biological processes such as ion transport, cell fusion, and viral infection. Furthermore, pore formation in the ceramide bilayers of the stratum corneum may be an important mechanism by which penetration enhancers such as dimethylsulfoxide (DMSO) weaken the barrier function of the skin. We have used the potential of mean constraint force (PMCF) method to calculate the free energy of pore formation in ceramide bilayers in both the innate gel phase and in the DMSO-induced fluidized state. Our simulations show that the fluid phase bilayers form archetypal water-filled hydrophilic pores similar to those observed in phospholipid bilayers. In contrast, the rigid gel-phase bilayers develop hydrophobic pores. At the relatively small pore diameters studied here, the hydrophobic pores are empty rather than filled with bulk water, suggesting that they do not compromise the barrier function of ceramide membranes. A phenomenological analysis suggests that these vapor pores are stable, below a critical radius, because the penalty of creating water-vapor and tail-vapor interfaces is lower than that of directly exposing the strongly hydrophobic tails to water. The PMCF free energy profile of the vapor pore supports this analysis. The simulations indicate that high DMSO concentrations drastically impair the barrier function of the skin by strongly reducing the free energy required for pore opening.
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