Molecular Dynamics Simulations of Local Anesthetic Articaine in a Lipid Bilayer
2010 (English)In: Biophysical Chemistry, ISSN 0301-4622, E-ISSN 1873-4200, Vol. 153, no 1, 27-35 p.Article in journal (Refereed) Published
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.
lipid bilayers, articaine, molecular dynamics, anesthetics, membranes
IdentifiersURN: urn:nbn:se:su:diva-48204DOI: doi:10.1016/j.bpc.2010.10.001OAI: oai:DiVA.org:su-48204DiVA: diva2:374420
ProjectsAdvanced Computer Simulations Methods for theoretical description of molecular systems
FunderSwedish Research Council, 621-2007-5256