Molecular dynamics simulations of local anesthetic articaine in a lipid bilayer.
In order to investigate structural and dynamical properties of local anesthetic articaine in a model lipid bilayer, a series of molecular dynamics simulations have been performed. Simulations were carried out for neutral and charged (protonated) forms of articaine inserted in fully hydrated dimyristoylphosphatidylcholine (DMPC) lipid bilayer. For comparison purpose, a fully hydrated DMPC bilayer without articaine was also simulated. The length of each simulation was 200ns. 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 the presence of lidocaine. It was shown that addition of both charged and neutral forms of articaine causes increase of the dipole electrostatic potential in the membrane interior.
Department of Materials and Environmental Chemistry, Stockholm University, Sweden.
Enamul H
EH
Mojumdar
Alexander P
AP
Lyubartsev
D000779:Anesthetics, Local / Q000737:chemistry*; D002355:Carticaine / Q000737:chemistry*; D004058:Diffusion; D004134:Dimyristoylphosphatidylcholine / Q000737:chemistry; D006860:Hydrogen Bonding; D008051:Lipid Bilayers / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D055672:Static Electricity; D013997:Time Factors
D000779:Anesthetics, Local; D008051:Lipid Bilayers; D002355:Carticaine; D004134:Dimyristoylphosphatidylcholine