Metabolic Profile of Boldo do Chile (Peumus boldus M.) using Molecular Networks
Molecular networks (MN) is a tool for data visualization strategy [1] based on mass spectrometry data for grouping substances taking into account their fragmentation similarities.. The MN are constructed by nodes representing the precursor ion and edges, representing the cosine score for vector similarities among the nodes [2]. Although it is an excellent data visualization tool, MN end up providing structural similarity information that facilitates the process of structural elucidation of undocumented compounds in the comparison library.
The Boldo do Chile is a medicinal plant native originally from Chile, but can it easily adapt to tropical soils being commonly found in other countries, such as Brazil [3]. Its known for several biologically active compounds among which boldine (figure 1) is the main bioactive compound [4].
Samples of the powdered dry leaves of ”boldo-do–chile” were extracted with methanol under ultrasonication to obtain extracts that were then submitted to HPLC-ESI-MS analysis. The MS/MS data were submitted to the Global Natural Product Social (GNPS) to obtain the MN and library based dereplication. From the MN it was possible to identify 23 flavonoids (figure 2, figure 3) of which 11 were already described by Simigiortis and Hirschmann, 2010 [5] and 13 alkaloids, were 7 of them was already described by Leitão et al., 1999 [6]. From the substances identified, 12 flavonoids and 5 alkaloids are possibly not described for ”boldo-do–chile”. In the MN showed in figure 2, the nodes in blue represent substances that were identified by databases libraries maches and the nodes in gray were substances that not return any matches on databases used by GNPS.
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