| Summary: | Acacia auriculiformis and A. crassicarpa can be used as non-timber forest products to produce therapeutic agents. To achieve this, it is essential to identify the metabolite profile and biological activity of these raw materials. In this study, a liquid chromatography high resolution mass spectrometry platform was used to identify metabolites in the leaf, bark, and heartwood extracts that were positively related to antioxidant and antiproliferative activity using in vitro and in silico studies. A. crassicarpa heartwood extract showed significantly higher antioxidant activity compared to the other extracts. Moreover, the leaf and heartwood extracts from A. auriculiformis, as well as the heartwood extracts from A. crassicarpa, showed significantly high antiproliferative activity. Multivariate analysis using an orthogonal partial least squares model identified several metabolites as significant marker and differentiator compounds between the two Acacia species, with a positive correlation to biological activity. The molecular docking technique predicted various positions of hydroxyl substitution on the flavonoids from A. crassicarpa and A. auriculiformis that alter their binding energy to target receptors, which are related to oxidative stress and cancer treatment targets. Moreover, the methylated flavonoid molecules provide less binding energy. These flavonoids and their derivatives were predominantly found in the heartwood extracts, which demonstrates their potential for further exploration using this part of A. crassicarpa and A. auriculiformis.
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