Computational Ranking of Yerba Mate Small Molecules Based on Their Predicted Contribution to Antibacterial Activity against Methicillin-Resistant Staphylococcus aureus

Journal Article · Fri May 08 00:00:00 EDT 2015 · PLoS ONE

DOI: https://doi.org/10.1371/journal.pone.0123925 · OSTI ID:1260626

Rempe, Caroline S. ^[1]; Burris, Kellie P. ^[2]; Woo, Hannah L. ^[3]; Goodrich, Benjamin ^[4]; Gosnell, Denise Koessler ^[5]; Tschaplinski, Timothy J. ^[6]; Stewart, C. Neal ^[1]

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1. Univ. of Tennessee, Knoxville, TN (United States). Graduate School of Genome Science and Technology; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Plant Sciences
2. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Plant Sciences
3. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Civil and Environmental Engineering
4. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Electrical Engineering and Computer Science
5. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Electrical Engineering and Computer Science
6. Univ. of Tennessee, Knoxville, TN (United States). Graduate School of Genome Science and Technology; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

We report that the aqueous extract of yerba mate, a South American tea beverage made from Ilex paraguariensis leaves, has demonstrated bactericidal and inhibitory activity against bacterial pathogens, including methicillin-resistant Staphylococcus aureus (MRSA). The gas chromatography-mass spectrometry (GC-MS) analysis of two unique fractions of yerba mate aqueous extract revealed 8 identifiable small molecules in those fractions with antimicrobial activity. For a more comprehensive analysis, a data analysis pipeline was assembled to prioritize compounds for antimicrobial testing against both MRSA and methicillin-sensitive S. aureus using forty-two unique fractions of the tea extract that were generated in duplicate, assayed for activity, and analyzed with GC-MS. As validation of our automated analysis, we checked our predicted active compounds for activity in literature references and used authentic standards to test for antimicrobial activity. 3,4-dihydroxybenzaldehyde showed the most antibacterial activity against MRSA at low concentrations in our bioassays. In addition, quinic acid and quercetin were identified using random forests analysis and 5-hydroxy pipecolic acid was identified using linear discriminant analysis. We also generated a ranked list of unidentified compounds that may contribute to the antimicrobial activity of yerba mate against MRSA. Here we utilized GC-MS data to implement an automated analysis that resulted in a ranked list of compounds that likely contribute to the antimicrobial activity of aqueous yerba mate extract against MRSA.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Biological and Environmental Research (BER) (SC-23)
• Grant/Contract Number: AC05-00OR22725
• OSTI ID: 1260626
• Journal Information: PLoS ONE, Journal Name: PLoS ONE Journal Issue: 5 Vol. 10; ISSN 1932-6203
• Publisher: Public Library of ScienceCopyright Statement
• Country of Publication: United States
• Language: English