Global profiling and rapid matching of natural products using diagnostic product ion network and in silico analogue database: Gastrodia elata as a case study
Global profiling and rapid matching of natural products using diagnostic product ion network and in silico analogue database: Gastrodia elata as a case study
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DOI：
10.1016/j.chroma.2016.06.013
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发表时间：
2016-07-22
影响因子：
4.1
通讯作者：
Huang, Lu-Qi
中科院分区：
文献类型：
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作者：
Lai, Chang-Jiang-Sheng;Zha, Liangping;Huang, Lu-Qi
传统草药新化合物的快速发现对于制药工业和植物代谢途径分析具有重要意义。然而，发现未知或痕量天然产物是一个持续的挑战。这项研究提出了一种通用的、有针对性的、独立于数据的采集和挖掘策略，以在全球范围内分析并有效地匹配草药提取物中的新型天然产品类似物。选取著名药用植物天麻为例。该策略包括三个步骤：(i) 通过非靶向全扫描 MSE 模式获取所有洗脱化合物的准确母离子和加合物离子 (PAI) 以及产物离子数据； (ii) 使用诊断产物离子 (DPI) 网络和具有 SUMPRODUCT 功能的计算机模拟数据库进行快速化合物筛选，以寻找新的候选物； (iii) 使用 ClogP 和离子碎片行为分析对多种类型的化合物进行鉴定和异构区分。利用上述数据挖掘方法，共对152个化合物进行了表征，其中70个化合物为首次发现，包括系列磷脂和新型胃酰衍生物。此外，还发现了许多天麻核苷和天麻素和parishins的II相代谢物，包括谷胱甘肽、半胱氨酰甘氨酸和半胱氨酸化合物，以及磷脂酰丝氨酸类似物。这项研究扩展了经典 DPI 过滤策略的应用，并开发了一种基于结构的筛选方法，有可能显着提高痕量新型天然产物的发现和鉴定效率。 (C) 2016 Elsevier B.V. 保留所有权利。
Rapid discovery of novel compounds of a traditional herbal medicine is of vital significance for pharmaceutical industry and plant metabolic pathway analysis. However, discovery of unknown or trace natural products is an ongoing challenge. This study presents a universal targeted data-independent acquisition and mining strategy to globally profile and effectively match novel natural product analogues from an herbal extract. The famous medical plant Gastrodia elata was selected as an example. This strategy consists of three steps: (i) acquisition of accurate parent and adduct ions (PAIs) and the product ions data of all eluting compounds by untargeted full-scan MSE mode; (ii) rapid compound screening using diagnostic product ions (DPIs) network and in silico analogue database with SUMPRODUCT function to find novel candidates; and (iii) identification and isomerism discrimination of multiple types of compounds using ClogP and ions fragment behavior analyses. Using above data mining methods, a total of 152 compounds were characterized, and 70 were discovered for the first time, including series of phospholipids and novel gastroxyl derivatives. Furthermore, a number of gastronucleosides and phase II metabolites of gastrodin and parishins were discovered, including glutathionylated, cysteinylglycinated and cysteinated compounds, and phosphatidylserine analogues. This study extended the application of classical DPIs filter strategy and developed a structure-based screening approach with the potential for significant increase of efficiency for discovery and identification of trace novel natural products. (C) 2016 Elsevier B.V. All rights reserved.