Assessing specialized metabolite diversity of Alnus species by a digitized LC–MS/MS data analysis workflow,Phytochemistry

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Assessing specialized metabolite diversity of Alnus species by a digitized LC–MS/MS data analysis workflow
Phytochemistry ( IF 3.8 ) Pub Date : 2020-05-01 , DOI: 10.1016/j.phytochem.2020.112292
Kyo Bin Kang ₁ , Sunmin Woo ₂ , Madeleine Ernst ₃ , Justin J J van der Hooft ₄ , Louis-Félix Nothias ₅ , Ricardo R da Silva ₆ , Pieter C Dorrestein ₅ , Sang Hyun Sung ₂ , Mina Lee ₇

Affiliation

Research Institute of Pharmaceutical Sciences, College of Pharmacy, Sookmyung Women's University, Seoul, Republic of Korea; Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.
College of Pharmacy and Research Institute of Pharmaceutical Sciences, Seoul National University, Seoul, Republic of Korea.
Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA; Center for Newborn Screening, Department of Congenital Disorders, Statens Serum Institut, Copenhagen, Denmark.
Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA; Bioinformatics Group, Department of Plant Sciences, Wageningen University, Wageningen, the Netherlands.
Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.
NPPNS, Physic and Chemistry Department, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Ribeirão Preto, Brazil.
College of Pharmacy, Sunchon National University, Sunchon, Republic of Korea.

Alnus spp. (Betulaceae) have been used for treatments of hemorrhage, burn injuries, antipyretic fever, diarrhea, and alcoholism in traditional medicines. In this study, a digitized LC-MS/MS data analysis workflow was applied to provide an overview on chemical diversity of 15 Alnus extracts prepared from bark, twigs, leaves, and fruits of A. japonica, A. firma, A. hirsuta, and A. hirsuta var. sibirica. Most of the MS/MS spectra could be putatively annotated based on library matching, in silico fragmentation, and substructural topic modeling. The putative annotation allowed us to discriminate the extracts into three chemotypes based on dominant chemical scaffolds: diarylheptanoids, flavonoids or tannins. This high-throughput chemical annotation was correlated with α-glucosidase inhibition data of extracts, and it allowed us to identify gallic acid as the major active compound of A. firma.

中文翻译：

通过数字化 LC-MS/MS 数据分析工作流程评估 Alnus 物种的特殊代谢物多样性

桤木属（桦木科）在传统药物中已用于治疗出血、烧伤、退热、腹泻和酒精中毒。在本研究中，应用数字化 LC-MS/MS 数据分析工作流程概述了从 A. japonica、A. Firma、A. hirsuta、A.和 A. hirsuta var。西伯利亚。大多数 MS/MS 谱图可以基于库匹配、计算机碎裂和亚结构主题建模进行推定注释。假定的注释使我们能够根据主要化学支架将提取物区分为三种化学类型：二芳基庚烷、类黄酮或单宁。这种高通量化学注释与提取物的 α-葡萄糖苷酶抑制数据相关，

更新日期：2020-05-01

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