@misc{10481/75115,
year = {2022},
month = {1},
url = {http://hdl.handle.net/10481/75115},
abstract = {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.},
organization = {European COST Action CA17120 EU Framework Programme Horizon 2020},
organization = {Spanish MINECO FIS2016-77692-C2 and PCIN2017-098},
organization = {P18-RT-3786 FEDER European},
publisher = {Elsevier},
keywords = {Melatonin},
keywords = {Molecular modeling},
keywords = {Adsorption},
keywords = {Clays},
keywords = {Modified drug release},
keywords = {Molecular dynamics},
title = {Melatonin/nanoclay hybrids for skin delivery},
doi = {10.1016/j.clay.2022.106417},
author = {Borrego Sánchez, Ana María and Viseras Iborra, César Antonio and Hernández Laguna, Alfonso and Sainz Díaz, Claro Ignacio},
}