Dynamical and structural properties of charged and uncharged lidocaine in a lipid bilayer

Molecular dynamics computer simulations have been performed to investigate dynamical and structural properties of a lidocame local anesthetic. Both charged and uncharged forms of the lidocaine molecule were investigated. Properties such as membrane area per lipid, diffusion, mass density, bilayer penetration and order parameters have been examined. An analysis of the lindocaine interaction with the lipid surrounding according to a simple mean field theory has also been performed. Almost all examined properties were found to depend on which of the two forms of lidocaine, charged or uncharged, is studied. The overall picture is a rather static behavior determined by the lipids for the charged molecules and more mobile situation of the uncharged form with higher diffusion and lower orientational and positional order. (c) 2006 Elsevier B.V. All rights reserved.