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

Abstract

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). In this paper, 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. Finally, here we utilized GC-MS data to implement an automated analysis that resulted inmore » a ranked list of compounds that likely contribute to the antimicrobial activity of aqueous yerba mate extract against MRSA.« less

Authors:
 [1];  [2];  [3];  [4];  [5];  [6];  [1]
+ Show Author Affiliations
  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)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Biological and Environmental Research (BER)
Contributing Org.:
Univ. of Tennessee, Knoxville, TN (United States)
OSTI Identifier:
1260626
Alternate Identifier(s):
OSTI ID: 1265559
Grant/Contract Number:  
AC05- 00OR22725; AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
PLoS ONE
Additional Journal Information:
Journal Volume: 10; Journal Issue: 5; Journal ID: ISSN 1932-6203
Publisher:
Public Library of Science
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 60 APPLIED LIFE SCIENCES; antimicrobials; citric acid; antibacterials; functional groups; support vector machines; linear discriminant analysis

Citation Formats

Rempe, Caroline S., Burris, Kellie P., Woo, Hannah L., Goodrich, Benjamin, Gosnell, Denise Koessler, Tschaplinski, Timothy J., and Stewart, C. Neal. Computational Ranking of Yerba Mate Small Molecules Based on Their Predicted Contribution to Antibacterial Activity against Methicillin-Resistant Staphylococcus aureus. United States: N. p., 2015. Web. doi:10.1371/journal.pone.0123925.
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Rempe, Caroline S., Burris, Kellie P., Woo, Hannah L., Goodrich, Benjamin, Gosnell, Denise Koessler, Tschaplinski, Timothy J., & Stewart, C. Neal. Computational Ranking of Yerba Mate Small Molecules Based on Their Predicted Contribution to Antibacterial Activity against Methicillin-Resistant Staphylococcus aureus. United States. https://doi.org/10.1371/journal.pone.0123925
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Rempe, Caroline S., Burris, Kellie P., Woo, Hannah L., Goodrich, Benjamin, Gosnell, Denise Koessler, Tschaplinski, Timothy J., and Stewart, C. Neal. Fri . "Computational Ranking of Yerba Mate Small Molecules Based on Their Predicted Contribution to Antibacterial Activity against Methicillin-Resistant Staphylococcus aureus". United States. https://doi.org/10.1371/journal.pone.0123925. https://www.osti.gov/servlets/purl/1260626.
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@article{osti_1260626,
title = {Computational Ranking of Yerba Mate Small Molecules Based on Their Predicted Contribution to Antibacterial Activity against Methicillin-Resistant Staphylococcus aureus},
author = {Rempe, Caroline S. and Burris, Kellie P. and Woo, Hannah L. and Goodrich, Benjamin and Gosnell, Denise Koessler and Tschaplinski, Timothy J. and Stewart, C. Neal},
abstractNote = {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). In this paper, 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. Finally, 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.},
doi = {10.1371/journal.pone.0123925},
journal = {PLoS ONE},
number = 5,
volume = 10,
place = {United States},
year = {Fri May 08 00:00:00 EDT 2015},
month = {Fri May 08 00:00:00 EDT 2015}
}
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Publisher's Version of Record
https://doi.org/10.1371/journal.pone.0123925
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Works referenced in this record:

Antimicrobial activity of phenolic compounds identified in wild mushrooms, SAR analysis and docking studies
journal, May 2013

  • Alves, M. J.; Ferreira, I. C. F. R.; Froufe, H. J. C.
  • Journal of Applied Microbiology, Vol. 115, Issue 2
  • DOI: 10.1111/jam.12196

Antimicrobial activity of phenolic compounds identified in wild mushrooms, SAR analysis and docking studies
journal, May 2013

  • Alves, M. J.; Ferreira, I. C. F. R.; Froufe, H. J. C.
  • Journal of Applied Microbiology, Vol. 115, Issue 2
  • DOI: 10.1111/jam.12196

Antimicrobial Activity of Yerba Mate (Ilex paraguariensis) Aqueous Extracts against Escherichia coli O157:H7 and Staphylococcus aureus
journal, July 2011

Interactive XCMS Online: Simplifying Advanced Metabolomic Data Processing and Subsequent Statistical Analyses
journal, June 2014

  • Gowda, Harsha; Ivanisevic, Julijana; Johnson, Caroline H.
  • Analytical Chemistry, Vol. 86, Issue 14
  • DOI: 10.1021/ac500734c

Characterisation of anti-Staphylococcus aureus activity of quercetin: Anti-MRSA activity of quercetin
journal, June 2010

Antimicrobial Activity of Yerba Mate (Ilex paraguariensis) Aqueous Extracts against Escherichia coli O157:H7 and Staphylococcus aureus
journal, July 2011

Application of a Novel Tool for Diagnosing Bile Acid Diarrhoea
journal, September 2013

  • Covington, James; Westenbrink, Eric; Ouaret, Nathalie
  • Sensors, Vol. 13, Issue 9
  • DOI: 10.3390/s130911899

XCMS:  Processing Mass Spectrometry Data for Metabolite Profiling Using Nonlinear Peak Alignment, Matching, and Identification
journal, February 2006

  • Smith, Colin A.; Want, Elizabeth J.; O'Maille, Grace
  • Analytical Chemistry, Vol. 78, Issue 3
  • DOI: 10.1021/ac051437y

Microbiological, histopathological and clinical changes in chronic infected wounds after citric acid treatment
journal, May 2008

  • Nagoba, B. S.; Gandhi, R. C.; Wadher, B. J.
  • Journal of Medical Microbiology, Vol. 57, Issue 5
  • DOI: 10.1099/jmm.0.47647-0

XCMS Online: A Web-Based Platform to Process Untargeted Metabolomic Data
journal, June 2012

  • Tautenhahn, Ralf; Patti, Gary J.; Rinehart, Duane
  • Analytical Chemistry, Vol. 84, Issue 11
  • DOI: 10.1021/ac300698c

Metabolite-enabled eradication of bacterial persisters by aminoglycosides
journal, May 2011

  • Allison, Kyle R.; Brynildsen, Mark P.; Collins, James J.
  • Nature, Vol. 473, Issue 7346
  • DOI: 10.1038/nature10069

Interactive XCMS Online: Simplifying Advanced Metabolomic Data Processing and Subsequent Statistical Analyses
journal, June 2014

  • Gowda, Harsha; Ivanisevic, Julijana; Johnson, Caroline H.
  • Analytical Chemistry, Vol. 86, Issue 14
  • DOI: 10.1021/ac500734c

Antimicrobial natural products: an update on future antibioticdrug candidates
journal, January 2010

  • Saleem, Muhammad; Nazir, Mamona; Ali, Muhammad Shaiq
  • Nat. Prod. Rep., Vol. 27, Issue 2
  • DOI: 10.1039/B916096E

A similarity measure for indefinite rankings
journal, November 2010

  • Webber, William; Moffat, Alistair; Zobel, Justin
  • ACM Transactions on Information Systems, Vol. 28, Issue 4
  • DOI: 10.1145/1852102.1852106

Metabolite-enabled eradication of bacterial persisters by aminoglycosides
journal, May 2011

  • Allison, Kyle R.; Brynildsen, Mark P.; Collins, James J.
  • Nature, Vol. 473, Issue 7346
  • DOI: 10.1038/nature10069

Antimicrobial Activity of Tunisian Quince ( Cydonia oblonga Miller) Pulp and Peel Polyphenolic Extracts
journal, February 2007

  • Fattouch, Sami; Caboni, Pierluigi; Coroneo, Valentina
  • Journal of Agricultural and Food Chemistry, Vol. 55, Issue 3
  • DOI: 10.1021/jf062614e

XCMS Online: A Web-Based Platform to Process Untargeted Metabolomic Data
journal, June 2012

  • Tautenhahn, Ralf; Patti, Gary J.; Rinehart, Duane
  • Analytical Chemistry, Vol. 84, Issue 11
  • DOI: 10.1021/ac300698c

Antibacterial effect of phenolic compounds from different wines
journal, February 2007

Cytotoxicity, antiviral and antimicrobial activities of alkaloids, flavonoids, and phenolic acids
journal, February 2011

Multidrug Pump Inhibitors Uncover Remarkable Activity of Plant Antimicrobials
journal, October 2002

Plant Products as Antimicrobial Agents
journal, October 1999

Antistaphylococcal and biofilm inhibitory activities of gallic, caffeic, and chlorogenic acids
journal, October 2013

MetaboAnalyst 2.0--a comprehensive server for metabolomic data analysis
journal, May 2012

  • Xia, J.; Mandal, R.; Sinelnikov, I. V.
  • Nucleic Acids Research, Vol. 40, Issue W1
  • DOI: 10.1093/nar/gks374

Retention Index Expressions
journal, October 2003

Cytotoxicity, antiviral and antimicrobial activities of alkaloids, flavonoids, and phenolic acids
journal, February 2011

Antimicrobial activity of yerba mate (Ilex paraguariensis St. Hil.) against food pathogens
journal, January 2013

  • Prado Martin, José G.; Porto, Ernani; de Alencar, Severino M.
  • Revista Argentina de Microbiología, Vol. 45, Issue 2
  • DOI: 10.1016/s0325-7541(13)70006-3

MetaboAnalyst 2.0--a comprehensive server for metabolomic data analysis
journal, May 2012

  • Xia, J.; Mandal, R.; Sinelnikov, I. V.
  • Nucleic Acids Research, Vol. 40, Issue W1
  • DOI: 10.1093/nar/gks374

Antimicrobial Activity of Tunisian Quince ( Cydonia oblonga Miller) Pulp and Peel Polyphenolic Extracts
journal, February 2007

  • Fattouch, Sami; Caboni, Pierluigi; Coroneo, Valentina
  • Journal of Agricultural and Food Chemistry, Vol. 55, Issue 3
  • DOI: 10.1021/jf062614e

Decision tree supported substructure prediction of metabolites from GC-MS profiles
journal, February 2010

Application of a Novel Tool for Diagnosing Bile Acid Diarrhoea
journal, September 2013

  • Covington, James; Westenbrink, Eric; Ouaret, Nathalie
  • Sensors, Vol. 13, Issue 9
  • DOI: 10.3390/s130911899

Phytochemical Constituents fromCassia alatawith Inhibition against Methicillin-ResistantStaphylococcus aureus(MRSA)
journal, November 2008

  • Hazni, Hazrina; Ahmad, Norazlina; Hitotsuyanagi, Yukio
  • Planta Medica, Vol. 74, Issue 15
  • DOI: 10.1055/s-0028-1088340

Boosting Applied to Classification of Mass Spectral Data
journal, July 2021

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    Works referencing / citing this record:

    Health Benefits of Bioactive Compounds from the Genus Ilex, a Source of Traditional Caffeinated Beverages
    journal, November 2018

    • Gan, Ren-You; Zhang, Dan; Wang, Min
    • Nutrients, Vol. 10, Issue 11
    • DOI: 10.3390/nu10111682

    Health Benefits of Bioactive Compounds from the Genus Ilex, a Source of Traditional Caffeinated Beverages
    journal, November 2018

    • Gan, Ren-You; Zhang, Dan; Wang, Min
    • Nutrients, Vol. 10, Issue 11
    • DOI: 10.3390/nu10111682

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