INVESTIGADORES
PICKHOLZ Monica Andrea
artículos
Título:
Distribution of Neutral Prilocaine in a Phospholipid Bilayer: Insights From Molecular Dynamics Simulations
Autor/es:
M. PICKHOLZ; L. F. FRACETO; E. DE PAULA
Revista:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Editorial:
Wiley
Referencias:
Año: 2008 vol. 108 p. 2386 - 2391
ISSN:
0020-7608
Resumen:
In this work, we report a 20-ns constant pressure molecular dynamics simulation of prilocaine (PLC), an amineamide 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 chainsregion, with a maximum probability at 12 Å from the center of the bilayer (between the C(4) and C(5) methylene groups). A decrease in the acyl chain segmental order parameter, SCD, compared to neat bilayers, is found, in good agreement with experimental 2H-NMR studies. The decrease in SCD induced by PLC is attributed to a larger accessible volume per lipid in the acyl chain region.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 chainsregion, with a maximum probability at 12 Å from the center of the bilayer (between the C(4) and C(5) methylene groups). A decrease in the acyl chain segmental order parameter, SCD, compared to neat bilayers, is found, in good agreement with experimental 2H-NMR studies. The decrease in SCD induced by PLC is attributed to a larger accessible volume per lipid in the acyl chain region.
