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 lidocaine 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 lidocaine 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.
Högberg
Carl-Johan
CJ
Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University SE-10691 Stockholm Sweden.
Maliniak
Arnold
A
Lyubartsev
Alexander P
AP
D000779:Anesthetics, Local / Q000737:chemistry; D003198:Computer Simulation; D004058:Diffusion; D007477:Ions; D008012:Lidocaine / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D010539:Permeability; D055672:Static Electricity
D000779:Anesthetics, Local; D007477:Ions; D008051:Lipid Bilayers; D008012:Lidocaine