Home > Research > Publications & Outputs > Breaching the skin barrier - Insights from mole...

Associated organisational unit

View graph of relations

Breaching the skin barrier - Insights from molecular simulation of model membranes

Research output: Contribution to journalJournal article

Published

Standard

Breaching the skin barrier - Insights from molecular simulation of model membranes. / Notman, Rebecca; Anwar, Jamshed.

In: Advanced Drug Delivery Reviews, Vol. 65, No. 2, 02.2013, p. 237-250.

Research output: Contribution to journalJournal article

Harvard

APA

Vancouver

Author

Notman, Rebecca ; Anwar, Jamshed. / Breaching the skin barrier - Insights from molecular simulation of model membranes. In: Advanced Drug Delivery Reviews. 2013 ; Vol. 65, No. 2. pp. 237-250.

Bibtex

@article{67b70f43e01b41a8862df56e4729450e,
title = "Breaching the skin barrier - Insights from molecular simulation of model membranes",
abstract = "Breaching the skin's barrier function by design is an important strategy for delivering drugs and vaccines to the body. However, while there are many proposed approaches for reversibly breaching the skin barrier, our understanding of the molecular processes involved is still rudimentary. Molecular simulation offers an unprecedented molecular-level resolution with an ability to reproduce molecular and bulk level properties. We review the basis of the molecular simulation methodology and give applications of relevance to the skin lipid barrier, focusing on permeation of molecules and chemical approaches for breaching the lipid barrier by design. The bulk kinetic model based on Fick's Law describing absorption of a drug through skin has been reconciled with statistical mechanical quantities such as the local excess chemical potential and local diffusion coefficient within the membrane structure. Applications of molecular simulation reviewed include investigations of the structure and dynamics of simple models of skin lipids, calculation of the permeability of molecules in simple model membranes, and mechanisms of action of the penetration enhancers, DMSO, ethanol and oleic acid. The studies reviewed illustrate the power and potential of molecular simulation to yield important physical insights, inform and rationalize experimental studies, and to predict structural changes, and kinetic and thermodynamic quantities.",
keywords = "Transdermal drug delivery, Percutaneous penetration , Skin lipids , Model membrane , Ceramides , Lipid bilayers , Computer modeling , Molecular dynamics simulation",
author = "Rebecca Notman and Jamshed Anwar",
note = "Copyright {\circledC} 2012 Elsevier B.V. All rights reserved.",
year = "2013",
month = "2",
doi = "10.1016/j.addr.2012.02.011",
language = "English",
volume = "65",
pages = "237--250",
journal = "Advanced Drug Delivery Reviews",
issn = "0169-409X",
publisher = "Elsevier",
number = "2",

}

RIS

TY - JOUR

T1 - Breaching the skin barrier - Insights from molecular simulation of model membranes

AU - Notman, Rebecca

AU - Anwar, Jamshed

N1 - Copyright © 2012 Elsevier B.V. All rights reserved.

PY - 2013/2

Y1 - 2013/2

N2 - Breaching the skin's barrier function by design is an important strategy for delivering drugs and vaccines to the body. However, while there are many proposed approaches for reversibly breaching the skin barrier, our understanding of the molecular processes involved is still rudimentary. Molecular simulation offers an unprecedented molecular-level resolution with an ability to reproduce molecular and bulk level properties. We review the basis of the molecular simulation methodology and give applications of relevance to the skin lipid barrier, focusing on permeation of molecules and chemical approaches for breaching the lipid barrier by design. The bulk kinetic model based on Fick's Law describing absorption of a drug through skin has been reconciled with statistical mechanical quantities such as the local excess chemical potential and local diffusion coefficient within the membrane structure. Applications of molecular simulation reviewed include investigations of the structure and dynamics of simple models of skin lipids, calculation of the permeability of molecules in simple model membranes, and mechanisms of action of the penetration enhancers, DMSO, ethanol and oleic acid. The studies reviewed illustrate the power and potential of molecular simulation to yield important physical insights, inform and rationalize experimental studies, and to predict structural changes, and kinetic and thermodynamic quantities.

AB - Breaching the skin's barrier function by design is an important strategy for delivering drugs and vaccines to the body. However, while there are many proposed approaches for reversibly breaching the skin barrier, our understanding of the molecular processes involved is still rudimentary. Molecular simulation offers an unprecedented molecular-level resolution with an ability to reproduce molecular and bulk level properties. We review the basis of the molecular simulation methodology and give applications of relevance to the skin lipid barrier, focusing on permeation of molecules and chemical approaches for breaching the lipid barrier by design. The bulk kinetic model based on Fick's Law describing absorption of a drug through skin has been reconciled with statistical mechanical quantities such as the local excess chemical potential and local diffusion coefficient within the membrane structure. Applications of molecular simulation reviewed include investigations of the structure and dynamics of simple models of skin lipids, calculation of the permeability of molecules in simple model membranes, and mechanisms of action of the penetration enhancers, DMSO, ethanol and oleic acid. The studies reviewed illustrate the power and potential of molecular simulation to yield important physical insights, inform and rationalize experimental studies, and to predict structural changes, and kinetic and thermodynamic quantities.

KW - Transdermal drug delivery

KW - Percutaneous penetration

KW - Skin lipids

KW - Model membrane

KW - Ceramides

KW - Lipid bilayers

KW - Computer modeling

KW - Molecular dynamics simulation

U2 - 10.1016/j.addr.2012.02.011

DO - 10.1016/j.addr.2012.02.011

M3 - Journal article

VL - 65

SP - 237

EP - 250

JO - Advanced Drug Delivery Reviews

JF - Advanced Drug Delivery Reviews

SN - 0169-409X

IS - 2

ER -