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Active Components of Essential Oils as Anti-Obesity Potential Drugs Investigated by in Silico Techniques
- Costa, Giosuè, Gidaro, Maria Concetta, Vullo, Daniela, Supuran, Claudiu T., Alcaro, Stefano
- Journal of agricultural and food chemistry 2016 v.64 no.26 pp. 5295-5300
- active sites, carbonate dehydratase, drugs, essential oils, in vitro studies, mechanism of action, mitochondria, molecular models, obesity, screening, zinc
- In this study, for the first time, we have considered essential oils (EOs) as possible resources of carbonic anhydrase inhibitors (CAIs), in particular against the mitochondrial isoform VA that, actually, represents an innovative target for the obesity treatment. In silico structure-based virtual screening was performed in order to speed up the identification of promising antiobesity agents. The potential hit compounds were submitted to in vitro assays and experimental results, corroborated by molecular modeling studies, showed EOs components as a new class of CAIs with a competitive mechanism of action due to the zinc ion coordination within the active sites of these metallo-enzymes.