Characterisation of the Molecular Mechanism of Permeation of the Prodrug Me-5ALA across the Human Stratum Corneum Using Molecular Dynamics Simulations.

ABSTRACT: The barrier imposed by the outer layer of the skin, the stratum corneum, creates an almost impermeable environment for exogenous substances. Few lipophilic drugs with low molecular mass can passively diffuse through this layer, highlighting the need to develop methods to enable the delivery of more drugs via the transdermal route. The prodrug approach involves modifying the structure of a drug molecule to enhance its permeability across the skin, but it is often difficult to predict how exactly changes in chemical structure affect permeation. This study uses molecular dynamics simulations to predict permeability values and adequately characterise the molecular mechanism of permeation of the prodrugs Me-5ALA and its parent compound 5ALA across a molecular model of the lipid bilayers

SUBMITTER: Kadyrov J 

PROVIDER: S-EPMC9786775 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature