Active Components of Essential Oils as Anti-Obesity Potential Drugs Investigated by in Silico Techniques

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• 作者：Giosuè Costa ; Maria Concetta Gidaro ; Daniela Vullo ; Claudiu T. Supuran ; Stefano Alcaro
• 刊名：Journal of Agricultural and Food Chemistry
• 出版年：2016
• 出版时间：July 6, 2016
• 年：2016
• 卷：64
• 期：26
• 页码：5295-5300
• 全文大小：397K
• 年卷期：0
• ISSN：1520-5118

文摘

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.