The isolation of substances from plant using classical methods of phytochemical and subsequent evaluation of their biological activities is a process that historically have been promising for the detection of bioactive substances, but is time consuming and laborious. Recently a new approach in the area of natural products for discovering active compounds or unpublished, have been highlighted: it is the combination of plant metabolomics studies, pharmacological tests in vitro and in silico analysis methods. Considering the need to identify and investigate natural substances with anti-inflammatory action and the availability of modern analytical metabolomics methods, and in silico method proposed to assess for the first time, about 130 leaf extracts of Baccharis through of in vitro susceptibility tests the inhibition of cycloxygenase enzymes (COX) and lipoxygenase (LOX), since plants of the family Asteraceae has shown significant potential anti-inflammatory. The studies metabolomics, using HPLC-UV-MS with the extracts, it should be followed by in silico methods involving multivariate statistical tools and cheminformatics and the use database of chemical structures. Correlation analysis between the chromatographic data of the extracts with the results of in vitro assays entail a lot of information on the chemical species of anti-inflammatory and more importantly, what substances may be responsible for the activity or not. A major advantage is that this range of information should be accessed even before isolating plant constituents, even if they are minority, which would hardly be possible through the classical phytochemical methods. It is noteworthy that do not want to take just a simple search of substances or extracts anti-inflammatory, but active mechanisms of action required of simultaneous inhibition of COX and LOX.
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