The interaction of local anesthetics with lipid membranes

[Display omitted] •Molecular Dynamic Simulations were performed to study the diffusion of local anesthetics in a DPPC membrane.•The anesthetics fluidize the membranes similarly as fluidization produced by temperature.•Configurational entropy and order parameters are used to quantify the fluidization...

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Bibliographic Details
Published in:Journal of molecular graphics & modelling 2014-09, Vol.53, p.200-205
Main Authors: Zapata-Morin, Patricio A., Sierra-Valdez, F.J., Ruiz-Suárez, J.C.
Format: Article
Language:English
Subjects:
1,2-Dipalmitoylphosphatidylcholine - analogs & derivatives
1,2-Dipalmitoylphosphatidylcholine - chemistry
Anesthetics, Local - chemistry
Entropy
Lidocaine - chemistry
Lipid Bilayers - chemistry
Lipid membrane
Local anesthetics
Molecular Conformation
Molecular Dynamic Simulations
Molecular Dynamics Simulation
Procaine - chemistry
Tetracaine - chemistry
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Summary:[Display omitted] •Molecular Dynamic Simulations were performed to study the diffusion of local anesthetics in a DPPC membrane.•The anesthetics fluidize the membranes similarly as fluidization produced by temperature.•Configurational entropy and order parameters are used to quantify the fluidization. Molecular Dynamic Simulations are performed to evaluate the interaction of lidocaine, procaine and tetracaine with a lipid membrane. The main interest is to evaluate the structural changes produced by these local anesthetics in the bilayers. Penetration trajectories, interaction energies, entropy changes and an order parameter are calculated to quantify the destabilization of the lipid configurations. We show that such structural parameters give important information to understand how anesthetic agents influence the structure of plasma membranes. Graphic processing units (GPUs) are used in our simulations.
ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2014.08.001