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- Distribution of neutral prilocaine in a phospholipid bilayer: Insights from molecular dynamics simulations
- Universidade Estadual de Campinas (UNICAMP)
- Universidade Estadual Paulista (UNESP)
- In this work, we report a 20-ns constant pressure molecular dynamics simulation of prilocaine (PLC), in amine-amide local anesthetic, in a hydrated liquid crystal bilayer of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine. The partition of PLC induces the lateral expansion of the bilayer and a concomitant contraction in its thickness. PLC molecules are preferentially found in the hydrophobic acyl chains region, with a maximum probability at similar to 12 angstrom from the center of the bilayer (between the C(4) and C(5) methylene groups). A decrease in the acyl chain segmental order parameter, vertical bar S-CD vertical bar, compared to neat bilayers, is found, in good agreement with experimental H-2-NMR studies. The decrease in vertical bar S-CD vertical bar induced by PLC is attributed to a larger accessible volume per lipid in the acyl chain region. (C) 2008 Wiley Periodicals, Inc.
- International Journal of Quantum Chemistry. Hoboken: John Wiley & Sons Inc, v. 108, n. 13, p. 2386-2391, 2008.
- John Wiley & Sons Inc
- molecular dynamics
- lipid bilayer
- local anesthetic
- Acesso restrito
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