Metabolomics-Based Discovery of Biomarkers with Cytotoxic Potential in Extracts of Myracrodruon urundeuva

Myracrodruon urundeuva (“aroeira-do-sertão”) is a species threatened with extinction due to anthropogenic exploitation. Phytochemical analysis of bark, branch and leaf extracts revealed the presence of several compounds such as flavonoids, phenols, tannins, quercetin derivatives and anacardic acids. Dereplication methodology was performed to tentatively identify 50 compounds analyzed by ultra-performance liquid chromatography coupled with an electrospray ionization quadrupole time-of-flight mass spectrometry operating in MSE mode (UPLC-QTOF-MSE). The extracts exhibited anti-tumor effect in cancer cells HCT-116 (colorectal), SF-295 (glioblastoma), HL-60 (leukemia), and RAJI (leukemia). Also, these results correlate with the principal component analysis (PCA) data that identified three distinct groups indicating, efficiently, metabolic differences between organs of M. urundeuva. Through discriminatory analysis of the orthogonal partial least squares (OPLS-DA), the variable of importance in the projection (VIP) and S-Plot, we were able to determine 30 potential biomarkers. The fingerprint of hydroethanolic extracts was correlated with the cytotoxicity assay and demonstrated a significant difference in the composition of plant extract.