Planta Med 2014; 80 - PC18
DOI: 10.1055/s-0034-1382400

Chemometric targeted discovery of secondary metabolites from fungal endophytes

A Ibrahim 1, D Sørensen 1, 2, HA Jenkins 1, JD Miller 2, BE McCarry 1, MW Sumarah 2
  • 1Department of Chemistry and Chemical Biology, McMaster University, 1280 Main St. West, Hamilton, Ontario, Canada L8S 4M1
  • 2Department of Chemistry, Carleton University, 1125 Colonel By Drive, Ottawa, ON, Canada, K1S 5B6
  • 3Southern Crop Protection and Food Research Centre, Agriculture and Agri-Food Canada, London, Ontario, Canada N5V 4T3

Secondary metabolites of endophytic fungi are emerging as important chemical agents which have a role in host plants defense mechanisms. Specifically, in their role against predatory insects, plant fungal pathogens, and even providing increased drought tolerance. The targeted discovery of new agents and strategies for their discovery is of great interest, especially in the case of agriculturally important fruit crops and organic variants. In this study, chemometric approaches are applied in screening 250 unknown fungal endophytes, isolated from Canadian seed-bearing plants (blueberry, grape, cranberry, and raspberries), which led to the discovery of both new and known bioactive secondary metabolites. Libraries of deconvoluted mass spectral data are established, networked using metabolite profiles, and dereplicated to identify known and unknown metabolites. Kendrick mass defect and PCA analysis, based on ultra-high resolution quadruple time-of-flight mass spectrometry (UHR-qTOF), led to the identification of several new compounds, which were isolated by LC-SPE and characterized using high-field NMR and high-resolution MS.