SNIC
SUPR
SNIC SUPR
Skin barrier simulation
Dnr:

SNIC 2018/3-211

Type:

SNAC Medium

Principal Investigator:

Lars Norlen

Affiliation:

Karolinska Institutet

Start Date:

2018-05-01

End Date:

2019-05-01

Primary Classification:

10603: Biophysics

Webpage:

Allocation

Abstract

The project aims at simulating drug diffusion through a model of the human skin barrier, as well as its formation. During the last proposal period the permeability of water, ethanol, DMSO, benzene, testosterone, naproxen, codeine and nicotine through the the atomic model were calculated and compared with reference data. The obtained results have been compiled into two manuscripts, one for the atomic model and one for the permeability calculations, which both have been submitted for publication. Coarse-grained molecular dynamics simulations have been utilized together with reference cryo-EM images from human skin in order to understand early steps in the formation of the human skin barrier, and the results have been published in two separate publications. In the next step, permeability simulations containing permeation enhancing compounds in the lipid matrix system will be studied, in order to understand their effect on the permeability coefficient. Furthermore, simulations in order to understand the intermediate steps in the skin barrier formation will be performed.