Molecular Dynamics Simulations Of Neutral Chlorpromazine In Zwitterionic Phospholipid Monolayers.

dc.creatorPickholz, Mónica
dc.creatorOliveira, Osvaldo N
dc.creatorSkaf, Munir S
dc.date2006-May
dc.date2015-11-27T13:05:23Z
dc.date2015-11-27T13:05:23Z
dc.date.accessioned2018-03-29T01:02:43Z
dc.date.available2018-03-29T01:02:43Z
dc.identifierThe Journal Of Physical Chemistry. B. v. 110, n. 17, p. 8804-14, 2006-May.
dc.identifier1520-6106
dc.identifier10.1021/jp056678o
dc.identifierhttp://www.ncbi.nlm.nih.gov/pubmed/16640439
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/196742
dc.identifier16640439
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1296975
dc.descriptionMolecular dynamics simulations have been performed to investigate the interactions between chlorpromazine (CPZ), a neuroleptic drug used in the treatment of psychiatric disorders, and dipalmitoylphosphatidylcholine (DPPC), a zwitterionic phospholipid, in Langmuir monolayers. The results from simulations carried out at different monolayer surface densities were able to capture important features of the CPZ-lipid interaction. We find that neutral (unprotonated) CPZ is preferentially located in the lipid tail region of the phospholipids, in little contact with the aqueous phase, and that the orientation of its rigid ring structure and tail conformation vary with lipid surface density. CPZ is found to promote ordering of the lipid tails for all surface densities because of a reduction in the effective surface area per lipid upon addition of the drug. Similar effects have been observed in previous studies of cholesterol in DPPC monolayers, in which lipid tails were seen to order around the solute. This feature, however, is quite distinct from what we observe for the most dense monolayer considered here (area per lipid of 50 A(2)), for which we find that CPZ promotes a local distortion of the lipid tails in its immediate vicinity and a concomitant ordering of lipid tails located further away from the solute. This view is further supported by the results obtained for an approximated nonlinear vibrational sum frequency generation susceptibility, which showed greater tail disorder close to CPZ.
dc.description110
dc.description8804-14
dc.languageeng
dc.relationThe Journal Of Physical Chemistry. B
dc.relationJ Phys Chem B
dc.rightsfechado
dc.rights
dc.sourcePubMed
dc.subject1,2-dipalmitoylphosphatidylcholine
dc.subjectChlorpromazine
dc.subjectComputer Simulation
dc.subjectMembranes, Artificial
dc.subjectModels, Chemical
dc.subjectModels, Molecular
dc.subjectMolecular Structure
dc.subjectSurface Properties
dc.titleMolecular Dynamics Simulations Of Neutral Chlorpromazine In Zwitterionic Phospholipid Monolayers.
dc.typeArtículos de revistas


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