Molecular Dynamics Simulations of Local Anesthetic Articaine in a Lipid Bilayer

Enamul H. Mojumdar , Alexander P. Lyubartsev

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 dimyristoylphos- phatidylcholine (DMPC) lipid bilayer. For comparison purpose, a fully hy- drated DMPC bilayer without articaine 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 com- pared with results of previous simulations of DMPC bilayer in 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.

Mots clés: lipid bilayers; articaine; molecular dynamics; anesthetics; membranes

Domaines: Chimie-Physique [physics.chem-ph]

Enamul H. Mojumdar, Alexander P. Lyubartsev. Molecular Dynamics Simulations of Local Anesthetic Articaine in a Lipid Bilayer. Biophysical Chemistry, 2010, 153 (1), pp.27. ⟨10.1016/j.bpc.2010.10.001⟩. ⟨hal-00702313⟩