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Effect of Chemical Permeation Enhancers on Skin Permeability: In silico screening using Molecular Dynamics simulations
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Effect of Chemical Permeation Enhancers on Skin Permeability: In silico screening using Molecular Dynamics simulations
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Journal Article
Effect of Chemical Permeation Enhancers on Skin Permeability: In silico screening using Molecular Dynamics simulations
2019
Overview
Breaching of the skin barrier is essential for delivering active pharmaceutical ingredients (APIs) for pharmaceutical, dermatological and aesthetic applications. Chemical permeation enhancers (CPEs) are molecules that interact with the constituents of skin’s outermost and rate limiting layer stratum corneum (SC), and increase its permeability. Designing and testing of new CPEs is a resource intensive task, thus limiting the rate of discovery of new CPEs.
In-silico
screening of CPEs in a rigorous skin model could speed up the design of CPEs. In this study, we performed coarse grained (CG) molecule dynamics (MD) simulations of a multilayer skin lipid matrix in the presence of CPEs. The CPEs are chosen from different chemical functionalities including fatty acids, esters, and alcohols. A multi-layer
in-silico
skin model was developed. The CG parameters of permeation enhancers were also developed. Interactions of CPEs with SC lipids was studied
in silico
at three different CPE concentrations namely, 1% w/v, 3% w/v and 5% w/v. The partitioning and diffusion coefficients of CPEs in the SC lipids were found to be highly size- and structure-dependent and these dependencies are explained in terms of structural properties such as radial distribution function, area per lipid and order parameter. Finally, experimentally reported effects of CPEs on skin from the literature are compared with the simulation results. The trends obtained using simulations are in good agreement with the experimental measurements. The studies presented here validate the utility of
in-silico
models for designing, screening and testing of novel and effective CPEs.
Publisher
Nature Publishing Group UK,Nature Publishing Group
Subject
