Preferential location of prilocaine and etidocaine in phospholipid bilayers: A molecular dynamics study

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Data

2009-11-01

Autores

Pickholz, Monica
Fraceto, Leonardo Fernandes [UNESP]
de Paula, Eneida

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Editor

Elsevier B.V. Sa

Resumo

In this work, we report a 20-ns constant pressure molecular dynamics simulation of the uncharged form of two amino-amide local anesthetics (LA). etidocaine and prilocaine, present at 1:3 LA:lipid, molar ratio inside the membrane, in the hydrated liquid crystal bilayer phase of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine (POPC). Both LAs induced lateral expansion and a concomitant contraction in the bilayer thickness. A decrease in the acyl chain segment order parameter, -S(CD), compared to neat bilayers, was also observed. Besides, both LA molecules got preferentially located in the hydrophobic acyl chains region, with a maximum probability at similar to 12 and similar to 10 angstrom from the center of the bilayer for prilocaine and etidocaine, respectively. (C) 2009 Elsevier B.V. All rights reserved.

Descrição

Palavras-chave

Molecular dynamics, Local anesthetics, Lipid membrane, Order parameter

Como citar

Synthetic Metals. Lausanne: Elsevier B.V. Sa, v. 159, n. 21-22, p. 2157-2158, 2009.