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Global profiling and rapid matching of natural products using diagnostic product ion network and in silico analogue database: Gastrodia elata as a case study.
- Source :
-
Journal of chromatography. A [J Chromatogr A] 2016 Jul 22; Vol. 1456, pp. 187-95. Date of Electronic Publication: 2016 Jun 04. - Publication Year :
- 2016
-
Abstract
- 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 MS(E) 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.<br /> (Copyright © 2016 Elsevier B.V. All rights reserved.)
- Subjects :
- Benzyl Alcohols
Chromatography, High Pressure Liquid
Computer Simulation
Data Mining
Databases, Factual
Drug Discovery
Glucosides
Mass Spectrometry
Nucleosides chemistry
Phospholipids chemistry
Plant Extracts chemistry
Structure-Activity Relationship
Biological Products analysis
Gastrodia chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 1873-3778
- Volume :
- 1456
- Database :
- MEDLINE
- Journal :
- Journal of chromatography. A
- Publication Type :
- Academic Journal
- Accession number :
- 27318507
- Full Text :
- https://doi.org/10.1016/j.chroma.2016.06.013