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Molecular Dynamics Simulations of Local Anesthetic Articaine in a Lipid Bilayer
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry. (computational chemistry)
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
2010 (English)In: Biophysical Chemistry, ISSN 0301-4622, E-ISSN 1873-4200, Vol. 153, no 1, 27-35 p.Article in journal (Refereed) Published
Abstract [en]

In order to investigate structural and dynamical propertiesof local anesthetic articaine in a model lipid bilayer, a series ofmolecular dynamics simulations have been performed. Simulations werecarried out for neutral and charged (protonated) forms of articaine insertedin fully hydrated dimyristoylphosphatidylcholine (DMPC) lipid bilayer. For comparison purpose, a fully hydrated DMPC bilayer withoutarticaine was also simulated. The length of each simulation was 200 ns. Various properties of the lipid bilayer systems in the presence of both charged and uncharged forms of articaine taken at two different concentrations have been examined: membrane area per lipid, mass density distributions, order parameters, radial distribution functions, head group tilt, diffusion coefficients, electrostatic potential, etc, and compared with results of previous simulations of DMPC bilayer in presence of lidocaine.It was shown that addition of both charged and neutral forms of articainecauses increase of the dipole electrostatic potential in the membraneinterior.

Place, publisher, year, edition, pages
Elsevier, 2010. Vol. 153, no 1, 27-35 p.
Keyword [en]
lipid bilayers, articaine, molecular dynamics, anesthetics, membranes
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:su:diva-48204DOI: doi:10.1016/j.bpc.2010.10.001OAI: oai:DiVA.org:su-48204DiVA: diva2:374420
Projects
Advanced Computer Simulations Methods for theoretical description of molecular systems
Funder
Swedish Research Council, 621-2007-5256
Available from: 2010-12-07 Created: 2010-12-03 Last updated: 2017-12-12Bibliographically approved

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