Integration of Biochemometrics and Molecular Networking to Identify Antimicrobials in Angelica keiskei

Lindsay K. Caesar, Joshua J. Kellogg, Olav M. Kvalheim, Richard A. Cech, Nadja B. Cech

Research output: Contribution to journalArticlepeer-review

36 Scopus citations


Botanical medicines have been utilized for centuries, but it remains challenging to identify bioactive constituents from complex botanical extracts. Bioassay-guided fractionation is often biased toward abundant or easily isolatable compounds. To comprehensively evaluate active botanical mixtures, methods that allow for the prioritization of active compounds are needed. To this end, a method integrating bioassay-guided fractionation, biochemometric selectivity ratio analysis, and molecular networking was devised and applied to Angelica keiskei to comprehensively evaluate its antimicrobial activity against Staphylococcus aureus. This approach enabled the identification of putative active constituents early in the fractionation process and provided structural information for these compounds. A subset of chalcone analogs were prioritized for isolation, yielding 4-hydroxyderricin (1, minimal inhibitory concentration [MIC] ≤ 4.6 μM, IC 50 = 2.0 μM), xanthoangelol (2, MIC ≤ 4.0 μM, IC 50 = 2.3) and xanthoangelol K (4, IC 50 = 168 μM). This approach allowed for the identification of a low-abundance compound (xanthoangelol K) that has not been previously reported to possess antimicrobial activity and facilitated a more comprehensive understanding of the compounds responsible for A. keiskei' s antimicrobial activity.

Original languageEnglish (US)
Article numberB1077
Pages (from-to)721-728
Number of pages8
JournalPlanta Medica
Issue number9-10
StatePublished - Jul 1 2018

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Molecular Medicine
  • Pharmacology
  • Pharmaceutical Science
  • Drug Discovery
  • Complementary and alternative medicine
  • Organic Chemistry


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