Multiscale Modeling Framework of Transdermal Drug Delivery
| Autor: | William W. van Osdol, Peter M. Pinsky, Jee E. Rim |
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| Jazyk: | angličtina |
| Rok vydání: | 2009 |
| Předmět: |
Models
Molecular Multiscale Finite element method Materials science Biomedicine general Lipid Bilayers Biomedical Engineering Thermodynamics Nanotechnology Molecular dynamics Administration Cutaneous Mechanics Homogenization (chemistry) Models Biological Diffusion Biophysics/Biomedical Physics Stratum corneum medicine Transdermal Skin Mesoscopic physics Homogenization integumentary system Permeation Multiscale modeling Oleic acid Fentanyl Biomedicine Biochemistry general medicine.anatomical_structure Diffusion process Models Chemical Permeation enhancer Oleic Acid |
| Zdroj: | Rim, Jee E.; Pinsky, Peter M.; & Osdol, William W.(2009). Multiscale Modeling Framework of Transdermal Drug Delivery. Annals of Biomedical Engineering: The Journal of the Biomedical Engineering Society, 37(6), pp 1217-1229. doi: 10.1007/s10439-009-9678-1. Retrieved from: http://www.escholarship.org/uc/item/58p2g44n |
| DOI: | 10.1007/s10439-009-9678-1. |
| Popis: | This study addresses the modeling of transdermal diffusion of drugs to better understand the permeation of molecules through the skin, especially the stratum corneum, which forms the main permeation barrier to percutaneous permeation. In order to ensure reproducibility and predictability of drug permeation through the skin and into the body, a quantitative understanding of the permeation barrier properties of the stratum corneum (SC) is crucial. We propose a multiscale framework of modeling the multicomponent transdermal diffusion of molecules. The problem is divided into subproblems of increasing length scale: microscopic, mesoscopic, and macroscopic. First, the microscopic diffusion coefficient in the lipid bilayers of the SC is found through molecular dynamics (MD) simulations. Then, a homogenization procedure is performed over a model unit cell of the heterogeneous SC, resulting in effective diffusion parameters. These effective parameters are the macroscopic diffusion coefficients for the homogeneous medium that is “equivalent” to the heterogeneous SC, and thus can be used in finite element simulations of the macroscopic diffusion process. The resulting drug flux through the skin shows very reasonable agreement to experimental data. |
| Databáze: | OpenAIRE |
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