Effect of Chemical Permeation Enhancers on Skin Permeability: In silico screening using Molecular Dynamics simulations.

ABSTRACT: 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 mult

SUBMITTER: Gupta R 

PROVIDER: S-EPMC6365548 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature