Comparative LC-QTOF-MS/MS Metabolomics Applied for Valorization of Jojoba Extracts as Natural Antimicrobial and Antibiofilm Agents Aided by Molecular Networking and Chemometrics

Jojoba (<i>Simmondsia chinensis</i>) seeds are broadly used worldwide for their valuable oil. The chemical composition of the other parts of the jojoba shrub remains largely unexplored. In this work, the metabolite profiles of aqueous and methanolic extracts from different jojoba plant organs were analyzed by liquid chromatography-quadrupole time-of-flight tandem mass spectrometry (LC-QTOF-MS/MS) combined with molecular networking (MN), resulting in the assignment of 104 metabolites from different classes. All methanolic extracts evinced significant antibacterial activity against the examined bacterial strains. Subminimum inhibitory concentrations (sub-MICs) of the hull and leaf extracts successfully inhibited biofilm formation of <i>Staphylococcus aureus</i> with inhibition rates above 90%. The seed extract at 0.5 MIC effectively eradicated <i>S. aureus</i> and <i>Enterococcus faecalis</i> biofilms (>80%). Multivariate data analysis revealed the positively correlated biomarkers with bioactivity, primarily flavonoids, phenolic compounds, and simmondsins. These results present a ground for future research to valorize jojoba seed-derived products and byproducts from other organs.