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Sensing hydration and behavior of pyrene in POPC and POPC/cholesterol bilayers: A molecular dynamics study

2013-03Journal article Open access
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dc.contributor.authorLoura, Luís M. S.
dc.contributor.authorMartins do Canto, Antonio M. T.
dc.contributor.authorMartins, Jorge
dc.date.accessioned2018-12-07T14:53:43Z
dc.date.available2018-12-07T14:53:43Z
dc.date.issued2013-03
dc.description.abstractMolecular dynamics (MD) simulations of bilayers of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) with varying amounts of cholesterol (0, 5, 20, and 40 mol%) were carried out in the absence and presence of inserted pyrene molecules. Both fluorophore and bilayer parameters were computed, for characterization of probe location and dynamics, as well as its effects on the host bilayer. In agreement with previous studies in fluid disordered bilayers, pyrene prefers to be located in the hydrophobic acyl chain region of POPC bilayers, close to the glycerol group of lipid molecules and causes ordering of the lipid acyl chains. However, incorporation of pyrene in binary POPC/cholesterol bilayers decreases the acyl chain order parameter (especially near the end of the chains), opposing the ordering effect of cholesterol. These effects are modest and mainly felt locally. Significantly, as the bilayer is enriched with cholesterol, the relative position of pyrene and the POPC carbonyl and phosphocholine groups is invariant, and the local water density around the probe decreases. This work clarifies and supports the cautious use of pyrene Ham effect to effectively measure equivalent polarity in lipid bilayers. Within the time scale of the MD simulations, which is of the magnitude of the fluorescence lifetime of pyrene, the thermally averaged polarity of lipid bilayers is nearly out of influence of spurious uncertainty in the transverse location of pyrene in the bilayers. This renders the values of equivalent polarity measurements through the pyrene Ham effect more reliable and reproducible than previously expected. (C) 2012 Elsevier B.V. All rights reserved.
dc.description.sponsorshipFEDER, through the COMPETE program; FCT (Fundacao para a Ciencia e a Tecnologia, Portugal) [FCOMP-01-0124-FEDER-010787 (FCT PTDC/QUI-QUI/098198/2008)]; FCT - Fundacao para a Ciencia e a Tecnologia [PEst-OE/EQB/LA0023/2011, PTDC/QUI-BIQ/112943/2009]
dc.identifier.doi10.1016/j.bbamem.2012.12.014
dc.identifier.issn0005-2736
dc.identifier.urihttp://hdl.handle.net/10400.1/11655
dc.language.isoeng
dc.peerreviewedyes
dc.publisherElsevier Science Bv
dc.subjectPhospholipid-Bilayers
dc.subjectModel Membranes
dc.subjectLipid-Bilayer
dc.subjectBiological-Membranes
dc.subjectDppc Bilayer
dc.subjectSimulations
dc.subjectCholesterol
dc.subjectProbes
dc.subjectTemperature
dc.subjectPerspective
dc.titleSensing hydration and behavior of pyrene in POPC and POPC/cholesterol bilayers: A molecular dynamics study
dc.typejournal article
dspace.entity.typePublication
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FQUI-BIQ%2F112943%2F2009/PT
oaire.citation.endPage1101
oaire.citation.issue3
oaire.citation.startPage1094
oaire.citation.titleBiochimica et Biophysica Acta-Biomembranes
oaire.citation.volume1828
oaire.fundingStream3599-PPCDT
person.familyNameMartins
person.givenNameJorge
person.identifier.ciencia-id8516-F285-FB5D
person.identifier.orcid0000-0001-5460-1969
person.identifier.ridM-6234-2013
person.identifier.scopus-author-id7201798828
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccess
rcaap.typearticle
relation.isAuthorOfPublication1671e2f3-b61c-426e-8d31-0ebb770673ad
relation.isAuthorOfPublication.latestForDiscovery1671e2f3-b61c-426e-8d31-0ebb770673ad
relation.isProjectOfPublicationd7dca6a6-909c-458b-8536-f9cec37100c6
relation.isProjectOfPublication.latestForDiscoveryd7dca6a6-909c-458b-8536-f9cec37100c6

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