dc.contributor | Universidade Estadual de Campinas (UNICAMP) | |
dc.contributor | Universidade Estadual Paulista (Unesp) | |
dc.date.accessioned | 2014-05-20T13:12:11Z | |
dc.date.accessioned | 2022-10-05T12:21:59Z | |
dc.date.available | 2014-05-20T13:12:11Z | |
dc.date.available | 2022-10-05T12:21:59Z | |
dc.date.created | 2014-05-20T13:12:11Z | |
dc.date.issued | 2008-11-05 | |
dc.identifier | International Journal of Quantum Chemistry. Hoboken: John Wiley & Sons Inc, v. 108, n. 13, p. 2386-2391, 2008. | |
dc.identifier | 0020-7608 | |
dc.identifier | http://hdl.handle.net/11449/168 | |
dc.identifier | 10.1002/qua.21767 | |
dc.identifier | WOS:000259708300010 | |
dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/3878774 | |
dc.description.abstract | 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. | |
dc.language | eng | |
dc.publisher | John Wiley & Sons Inc | |
dc.relation | International Journal of Quantum Chemistry | |
dc.relation | 2.568 | |
dc.relation | 1,003 | |
dc.rights | Acesso restrito | |
dc.source | Web of Science | |
dc.subject | molecular dynamics | |
dc.subject | lipid bilayer | |
dc.subject | prilocaine | |
dc.subject | local anesthetic | |
dc.title | Distribution of neutral prilocaine in a phospholipid bilayer: Insights from molecular dynamics simulations | |
dc.type | Artigo | |