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dc.contributor.authorBorrego Sánchez, Ana María
dc.contributor.authorViseras Iborra, César Antonio 
dc.contributor.authorHernández Laguna, Alfonso
dc.contributor.authorSainz Díaz, Claro Ignacio
dc.identifier.citationAna Borrego-Sánchez... [et al.]. Melatonin/nanoclay hybrids for skin delivery, Applied Clay Science, Volume 218, 2022, 106417, ISSN 0169-1317, []es_ES
dc.descriptionThis research was funded by the European COST Action CA17120 supported by the EU Framework Programme Horizon 2020, the funding support of the Spanish MINECO FIS2016-77692-C2 and PCIN2017-098 projects, and the P18-RT-3786 project with FEDER European contribution.es_ES
dc.description.abstractMelatonin is a hormone used for treating several disorders. However, its oral administration is problematic due to the variable absorption and extensive first-pass metabolism. The topical application of this drug does not present these disadvantages and can be used for therapeutic and skin protection purposes. The adsorption and release of melatonin in the montmorillonite clay were investigated experimentally and theoretically. The drugclay interaction products were prepared and characterized, showing a modified and improved release of melatonin. The crystal structure and spectroscopic properties of the crystal of melatonin and melatonin-water-mineral materials were studied by molecular modeling, finding that the adsorption of this drug is energetically favourable, and the results were consistent with the experimental data. Ab initio molecular dynamics simulations with the metadynamics methodology showed the release of melatonin from the confined interlayer nanospace of montmorillonite to the liquid bulk water with a 20 kcal/mol free energy barrier.es_ES
dc.description.sponsorshipEuropean COST Action CA17120 EU Framework Programme Horizon 2020es_ES
dc.description.sponsorshipSpanish MINECO FIS2016-77692-C2 and PCIN2017-098es_ES
dc.description.sponsorshipP18-RT-3786 FEDER Europeanes_ES
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.subjectMolecular modelinges_ES
dc.subjectAdsorption es_ES
dc.subjectModified drug releasees_ES
dc.subjectMolecular dynamics es_ES
dc.titleMelatonin/nanoclay hybrids for skin deliveryes_ES

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Atribución-NoComercial-SinDerivadas 3.0 España
Except where otherwise noted, this item's license is described as Atribución-NoComercial-SinDerivadas 3.0 España