Melatonin/nanoclay hybrids for skin delivery
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AuteurBorrego Sánchez, Ana María; Viseras Iborra, César Antonio; Hernández Laguna, Alfonso; Sainz Díaz, Claro Ignacio
MelatoninMolecular modelingAdsorptionClaysModified drug releaseMolecular dynamics
Ana Borrego-Sánchez... [et al.]. Melatonin/nanoclay hybrids for skin delivery, Applied Clay Science, Volume 218, 2022, 106417, ISSN 0169-1317, [https://doi.org/10.1016/j.clay.2022.106417]
PatrocinadorEuropean COST Action CA17120 EU Framework Programme Horizon 2020; Spanish MINECO FIS2016-77692-C2 and PCIN2017-098; P18-RT-3786 FEDER European
Melatonin 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.