Next Article in Journal
Established and Emerging Concepts to Treat Imbalances of Iron Homeostasis in Inflammatory Diseases
Previous Article in Journal
Functional Polymer Nanocarriers for Photodynamic Therapy
Article Menu
Issue 4 (December) cover image

Export Article

Open AccessArticle
Pharmaceuticals 2018, 11(4), 134; https://doi.org/10.3390/ph11040134

Dissipative Particle Dynamics Investigation of the Transport of Salicylic Acid through a Simulated In Vitro Skin Permeation Model

1
Research Focus Area for Chemical Resource Beneficiation, Laboratory for Analytical Services, North-West University, 11 Hoffman Street, Potchefstroom 2531, South Africa
2
Centre of Excellence for Pharmaceutical Sciences, North-West University, 11 Hoffman Street, Potchefstroom 2531, South Africa
3
Research Focus Area for Chemical Resource Beneficiation, Laboratory for Electron Microscopy, North-West University, 11 Hoffman Street, Potchefstroom 2531, South Africa
4
School of Pharmacy, University of Wisconsin–Madison, 777 Highland Avenue, Madison, WI 53705, USA
*
Author to whom correspondence should be addressed.
Received: 26 October 2018 / Revised: 24 November 2018 / Accepted: 29 November 2018 / Published: 5 December 2018
(This article belongs to the Special Issue Molecular Dynamics in Drug Design)
Full-Text   |   PDF [5899 KB, uploaded 5 December 2018]   |  

Abstract

Permeation models are often used to determine diffusion properties of a drug through a membrane as it is released from a delivery system. In order to circumvent problematic in vivo studies, diffusion studies can be performed in vitro, using (semi-)synthetic membranes. In this study salicylic acid permeation was studied, employing a nitrocellulose membrane. Both saturated and unsaturated salicylic acid solutions were studied. Additionally, the transport of salicylic acid through the nitrocellulose membrane was simulated by computational modelling. Experimental observations could be explained by the transport mechanism that was revealed by dissipative particle dynamics (DPD) simulations. The DPD model was developed with the aid of atomistic scale molecular dynamics (AA-MD). The choice of a suitable model membrane can therefore, be predicted by AA-MD and DPD simulations. Additionally, the difference in the magnitude of release from saturated and unsaturated salicylic acid and solutions could also be observed with DPD. Moreover, computational studies can reveal hidden variables such as membrane-permeant interaction that cannot be measured experimentally. A recommendation is made for the development of future model permeation membranes is to incorporate computational modelling to aid the choice of model. View Full-Text
Keywords: skin; nitrocellulose membrane; interaction parameter; diffusion; atomistic molecular dynamics; dissipative particle dynamics skin; nitrocellulose membrane; interaction parameter; diffusion; atomistic molecular dynamics; dissipative particle dynamics
Figures

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Supplementary material

SciFeed

Share & Cite This Article

MDPI and ACS Style

Otto, D.P.; Combrinck, J.; Otto, A.; Tiedt, L.R.; De Villiers, M.M. Dissipative Particle Dynamics Investigation of the Transport of Salicylic Acid through a Simulated In Vitro Skin Permeation Model. Pharmaceuticals 2018, 11, 134.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Pharmaceuticals EISSN 1424-8247 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top