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). 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.
authors.affiliation: UT-ORNL Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, TN, 37996, United States of America; Department of Plant Sciences, University of Tennessee, Knoxville, TN, 37996, United States of America.
authors.forename: Caroline S
authors.initials: CS
authors.lastname: Rempe
authors.affiliation: Department of Plant Sciences, University of Tennessee, Knoxville, TN, 37996, United States of America.
authors.forename: Kellie P
authors.initials: KP
authors.lastname: Burris
authors.affiliation: Department of Civil and Environmental Engineering, University of Tennessee, Knoxville, TN, 37996, United States of America.
authors.forename: Hannah L
authors.initials: HL
authors.lastname: Woo
authors.affiliation: Department of Electrical Engineering and Computer Science, University of Tennessee Knoxville, TN, 37996, United States of America.
authors.forename: Benjamin
authors.initials: B
authors.lastname: Goodrich
authors.affiliation: Department of Electrical Engineering and Computer Science, University of Tennessee Knoxville, TN, 37996, United States of America.
authors.forename: Denise Koessler
authors.initials: DK
authors.lastname: Gosnell
authors.affiliation: UT-ORNL Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, TN, 37996, United States of America; Oak Ridge National Laboratory, Oak Ridge, TN, 37831, United States of America.
authors.forename: Timothy J
authors.initials: TJ
authors.lastname: Tschaplinski
authors.affiliation: UT-ORNL Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, TN, 37996, United States of America; Department of Plant Sciences, University of Tennessee, Knoxville, TN, 37996, United States of America.
authors.forename: C Neal
authors.initials: CN
authors.lastname: Stewart
mesh_terms: D000900:Anti-Bacterial Agents / Q000494:pharmacology*; D005591:Chemical Fractionation; D019295:Computational Biology / Q000379:methods*; D008401:Gas Chromatography-Mass Spectrometry; D030019:Ilex paraguariensis / Q000737:chemistry*; D055624:Methicillin-Resistant Staphylococcus aureus / Q000187:drug effects* / Q000254:growth & development; D008826:Microbial Sensitivity Tests; D054852:Small Molecule Libraries / Q000494:pharmacology*; D013997:Time Factors
chemical_list: D000900:Anti-Bacterial Agents; D054852:Small Molecule Libraries