Agatonovic-Kustrin, Snezana published the artcileModels for skin and brain penetration of major components from essential oils used in aromatherapy for dementia patients, Safety of rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol, the main research area is dementia skin blood brain barrier terpenoid essential oil aromatherapy; Alzheimer’s disease; QSAR; blood brain barrier; skin penetration; terpenes.
The aim of this work was to develop quant. structure activity relationships (QSARs), to predict skin and blood barrier penetrative abilities of 119 terpenoids from EOs used in aromatherapy. The first model was based on exptl. measured skin permeability for 162 mols., and the second model on BBB permeability for 138 mols. Each mol. was encoded with 63 calculated mol. descriptors and an artificial neural network was used to correlate mol. descriptors to permeabilities. Developed QSAR models confirm that EOs components penetrate through the skin and across the BBB. Some well-known descriptors, such as log P (lipophilicity), mol. size and shape, dominated the QSAR model for BBB permeability. Compounds with the highest predicted BBB penetration were hydrocarbon terpenes with the smallest mol. size and highest lipophilicity. Thus, mol. size is a limiting factor for penetration. Compounds with the highest skin permeability have slightly higher mol. size, high lipophilicity and low polarity. Our work shows that a major disadvantage of novel multitarget compounds developed for the treatment of Alzheimer’s disease is the size of mols., which cause problems in their delivery to the brain. Therefore, there is a need for smaller compounds, which possess more desirable physicochem. properties and pharmacokinetics, in addition to targeted biol. effects.
Journal of Biomolecular Structure and Dynamics published new progress about Aromatherapy. 124-76-5 belongs to class alcohols-buliding-blocks, name is rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol, and the molecular formula is C10H18O, Safety of rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol.
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