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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

Journal Article · · PLoS ONE
 [1];  [2];  [3];  [4];  [5];  [6];  [1]
  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)
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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.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Biological and Environmental Research (BER)
Contributing Organization:
Univ. of Tennessee, Knoxville, TN (United States)
Grant/Contract Number:
AC05- 00OR22725; AC05-00OR22725
OSTI ID:
1260626
Alternate ID(s):
OSTI ID: 1265559
Journal Information:
PLoS ONE, Vol. 10, Issue 5; ISSN 1932-6203
Publisher:
Public Library of ScienceCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 9 works
Citation information provided by
Web of Science

References (28)

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Cited By (2)

Health Benefits of Bioactive Compounds from the Genus Ilex, a Source of Traditional Caffeinated Beverages journal November 2018
Staphylococcal Superantigens Spark Host-Mediated Danger Signals journal February 2016

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Related Subjects

59 BASIC BIOLOGICAL SCIENCES
60 APPLIED LIFE SCIENCES
antimicrobials
citric acid
antibacterials
functional groups
support vector machines
linear discriminant analysis