Rempe Caroline S, Burris Kellie P, Woo Hannah L, Goodrich Benjamin, Gosnell Denise Koessler, Tschaplinski Timothy J, Stewart C Neal
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.
Department of Plant Sciences, University of Tennessee, Knoxville, TN, 37996, United States of America.
PLoS One. 2015 May 8;10(5):e0123925. doi: 10.1371/journal.pone.0123925. eCollection 2015.
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.
马黛茶是一种由巴拉圭冬青树叶制成的南美茶饮料，其水提取物已显示出对包括耐甲氧西林金黄色葡萄球菌（MRSA）在内的细菌病原体的杀菌和抑制活性。对马黛茶水提取物的两个独特馏分进行气相色谱 - 质谱（GC - MS）分析，在这些馏分中发现了8种具有抗菌活性的可识别小分子。为了进行更全面的分析，组装了一个数据分析流程，以便使用茶叶提取物的42个独特馏分对MRSA和甲氧西林敏感的金黄色葡萄球菌进行抗菌测试的化合物进行优先级排序，这些馏分一式两份生成，进行活性测定，并通过GC - MS分析。作为对我们自动分析的验证，我们在文献参考中检查了我们预测的活性化合物的活性，并使用标准品测试抗菌活性。在我们的生物测定中，3,4 - 二羟基苯甲醛在低浓度下对MRSA显示出最强的抗菌活性。此外，使用随机森林分析鉴定了奎尼酸和槲皮素，使用线性判别分析鉴定了5 - 羟基哌啶酸。我们还生成了一份未鉴定化合物的排名列表，这些化合物可能有助于马黛茶对MRSA的抗菌活性。在这里，我们利用GC - MS数据进行自动分析，得出了一份可能有助于马黛茶水提取物对MRSA抗菌活性的化合物排名列表。
