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Journal of Chemical Physics / Volume 135 / Issue 13 / ARTICLES / Biological Molecules, Biopolymers, and Biological Systems

J. Chem. Phys. 135, 135103 (2011); http://dx.doi.org/10.1063/1.3643496 (7 pages)

Thermodynamic study of benzocaine insertion into different lipid bilayers

J. J. López Cascales1, S. D. Oliveira Costa1, and R. D. Porasso2

1Universidad Politécnica de Cartagena, Grupo de Bioinformática y Macromoléculas (BIOMAC), Aulario II, Campus de Alfonso XIII, 30203 Cartagena, Murcia, Spain
2Instituto de Matemática Aplicada San Luis (IMASL) - Departamento de Física, Universidad Nacional de San Luis/CONICET, D5700HHW, San Luis, Argentina

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(Received 10 May 2011; accepted 7 September 2011; published online 4 October 2011)

Despite the general consensus concerning the role played by sodium channels in the molecular mechanism of local anesthetics, the potency of anaesthetic drugs also seems to be related with their solubility in lipid bilayers. In this respect, this work represents a thermodynamic study of benzocaine insertion into lipid bilayers of different compositions by means of molecular dynamics simulation. Thus, the free energy profiles associated with benzocaine insertion into symmetric lipid bilayers composed of different proportions of dipalmitoylphosphatidylcholine and dipalmitoylphosphatidylserine were studied. From the simulation results, a maximum in the free energy (ΔG) profile was measured in the region of the lipid/solution interface. This free energy barrier appears to be very much dependent on the lipid composition of the membrane. On the other hand, the minimum free energy (ΔG) within the bilayer remained almost independent of the lipid composition of the bilayer. By repeating the study at different temperatures, it was seen how the spontaneity of benzocaine insertion into the lipid bilayer is due to an increase in the entropy associated with the process.

© 2011 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. SIMULATION DETAILS
    1. Setting up the simulation conditions
    2. Free energy profile
  3. RESULTS AND DISCUSSION
    1. Surface area and deuterium order parameters
    2. Free energy profile, Δ G ( z )
    3. Enthalpy and entropy associated with the insertion process
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

biochemistry, biomembranes, drugs, entropy, free energy, lipid bilayers, molecular biophysics, molecular dynamics method, organic compounds

PACS

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3643496

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    J. L. Cascales, J. G. de la Torre, S. Marrink, and H. Berendsen, J. Chem. Phys. 104, 2713 (1996)JCPSA6000104000007002713000001.

    H. J.C. Berendsen, J. P.M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984)JCPSA6000081000008003684000001.


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