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Predicting drug permeability through skin using molecular dynamics simulation
ERCO Pharma AB, Sci Life Lab, Solna, Sweden..
ERCO Pharma AB, Sci Life Lab, Solna, Sweden..
ERCO Pharma AB, Sci Life Lab, Solna, Sweden.;Karolinska Inst, Solna MedS, Dept Med, Solna, Sweden..
KTH, Centra, SeRC - Swedish e-Science Research Centre. KTH, Centra, Science for Life Laboratory, SciLifeLab. Stockholm Univ, Dept Biochem & Biophys, Sci Life Lab, Stockholm, Sweden.ORCID-id: 0000-0002-2734-2794
Vise andre og tillknytning
2018 (engelsk)Inngår i: Journal of Controlled Release, ISSN 0168-3659, E-ISSN 1873-4995, Vol. 283, s. 269-279Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Understanding and predicting permeability of compounds through skin is of interest for transdermal delivery of drugs and for toxicity predictions of chemicals. We show, using a new atomistic molecular dynamics model of the skin's barrier structure, itself validated against near-native cryo-electron microscopy data from human skin, that skin permeability to the reference compounds benzene, DMSO (dimethyl sulfoxide), ethanol, codeine, naproxen, nicotine, testosterone and water can be predicted. The permeability results were validated against skin permeability data in the literature. We have investigated the relation between skin barrier molecular organization and permeability using atomistic molecular dynamics simulation. Furthermore, it is shown that the calculated mechanism of action differs between the five skin penetration enhancers Azone, DMSO, oleic acid, stearic acid and water. The permeability enhancing effect of a given penetration enhancer depends on the permeating compound and on the concentration of penetration enhancer inside the skin's barrier structure. The presented method may open the door for computer based screening of the permeation of drugs and toxic compounds through skin.

sted, utgiver, år, opplag, sider
Elsevier, 2018. Vol. 283, s. 269-279
Emneord [en]
Skin permeation, Stratum corneum, Drug permeability, Molecular dynamics simulation, Lipids
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-232593DOI: 10.1016/j.jconrel.2018.05.026ISI: 000438079900024PubMedID: 29864475Scopus ID: 2-s2.0-85048716761OAI: oai:DiVA.org:kth-232593DiVA, id: diva2:1236113
Forskningsfinansiär
Science for Life Laboratory - a national resource center for high-throughput molecular bioscienceSwedish Research CouncilThe Wenner-Gren FoundationSwedish Society of Medicine
Merknad

QC 20180731

Tilgjengelig fra: 2018-07-31 Laget: 2018-07-31 Sist oppdatert: 2018-07-31bibliografisk kontrollert

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