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dc.contributor.authorHuixia, Lu
dc.contributor.authorMartí Rabassa, Jordi
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
dc.date.accessioned2019-11-21T13:43:16Z
dc.date.available2019-11-21T13:43:16Z
dc.date.issued2019-11-07
dc.identifier.citationHuixia, L.; Marti, J. Binding and dynamics of melatonin at the interface of phosphatidylcholine-cholesterol membranes. "PloS one", 7 Novembre 2019, vol. 14, núm. 11, p. e0224624:1-e0224624:20.
dc.identifier.issn1932-6203
dc.identifier.urihttp://hdl.handle.net/2117/172822
dc.description.abstractThe characterization of interactions between melatonin, one main ingredient of medicines regulating sleeping rhythms, and basic components of cellular plasma membranes (phospholipids, cholesterol, metal ions and water) is very important to elucidate the main mechanisms for the introduction of melatonin into cells and also to identify its local structure and microscopic dynamics. Molecular dynamics simulations of melatonin inside mixtures of dimyristoylphosphatidylcholine and cholesterol in NaCl solution at physiological concentration have been performed at 303.15 K to systematically explore melatonin-cholesterol, melatonin- lipid and melatonin-water interactions. Properties such as the area per lipid and thickness of the membrane as well as selected radial distribution functions, binding free energies, angular distributions, atomic spectral densities and translational diffusion of melatonin are reported. The presence of cholesterol significantly affects the behavior of melatonin, which is mainly buried into the interfaces of membranes. Introducing cholesterol into the system helps melatonin change from folded to extended configurations more easily. Our results suggest that there exists a competition between the binding of melatonin to phospholipids and to cholesterol by means of hydrogen-bonds. Spectral densities of melatonin reported in this work, in overall good agreement with experimental data, revealed the participation of each atom of melatonin to its complete spectrum. Melatonin self-diffusion coefficients are of the order of 10^(-7) cm2/s and they significantly increase when cholesterol is addeed to the membrane.
dc.language.isoeng
dc.publisherPublic Library of Science (PLOS)
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshMelatonin
dc.subject.lcshPhospholipids
dc.subject.lcshCholesterol
dc.subject.lcshMolecular dynamics -- Computer simulation
dc.subject.otherMelatonin
dc.subject.otherPhospholipid membrane
dc.subject.otherCholesterol
dc.subject.otherMolecular dynamics simulation
dc.titleBinding and dynamics of melatonin at the interface of phosphatidylcholine-cholesterol membranes
dc.typeArticle
dc.subject.lemacMelatonina
dc.subject.lemacFosfolípids
dc.subject.lemacColesterol
dc.subject.lemacDinàmica molecular -- Simulació per ordinador
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.identifier.doi10.1371/journal.pone.0224624
dc.relation.publisherversionhttps://journals.plos.org/plosone/article?id=10.1371/journal.pone.0224624
dc.rights.accessOpen Access
local.identifier.drac25959432
dc.description.versionPostprint (author's final draft)
local.citation.authorHuixia, L.; Marti, J.
local.citation.publicationNamePloS one
local.citation.volume14
local.citation.number11
local.citation.startingPagee0224624:1
local.citation.endingPagee0224624:20


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Except where otherwise noted, content on this work is licensed under a Creative Commons license : Attribution-NonCommercial-NoDerivs 3.0 Spain