Planta Medica International Open 2017; 4(S 01): S1-S202
DOI: 10.1055/s-0037-1608039
Lecture Session – Analytical Studies & Natural Products Chemistry I
Georg Thieme Verlag KG Stuttgart · New York

Targeted Dereplication of Microbial Natural Products by High-Resolution MS and Predicted LC-Retention Time

J Chervin
1   The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen, United Kingdom
,
M Stierhof
1   The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen, United Kingdom
,
H Tong Ming
1   The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen, United Kingdom
,
D Peace
1   The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen, United Kingdom
,
K Østnes Hanssen
3   Marbio, UiT The Arctic University of Norway, Tromsø, Norway
,
S Urgast Dagmar
1   The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen, United Kingdom
,
H Andersen Jeanette
3   Marbio, UiT The Arctic University of Norway, Tromsø, Norway
,
Y Yu
4   Key Laboratory of Combinatory Biosynthesis and Drug Discovery (Ministry of Education), School of Pharmaceutical Sciences, Wuhan University, Wuhan, China
,
R Ebel
1   The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen, United Kingdom
,
K Kyeremeh
5   Marine and Plant Research Laboratory of Ghana, Department of Chemistry, University of Ghana, Accra, Ghana
,
V Paget
6   Advanced Chemistry Development (ACD/Labs) UK Ltd, Bracknell, United Kingdom
,
G Cimpan
6   Advanced Chemistry Development (ACD/Labs) UK Ltd, Bracknell, United Kingdom
,
T Salbert
7   Advanced Chemistry Development (ACD/Labs) Germany GmbH, Frankfurt am Main, Germany
,
H Deng
1   The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen, United Kingdom
,
M Jaspars
1   The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen, United Kingdom
,
JN Tabudravu
1   The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen, United Kingdom
2   School of Biological and Chemical Sciences, Faculty of Science, Technology and Environment, The University of the South Pacific, Suva, Fiji
› Author Affiliations
Further Information

Publication History

Publication Date:
24 October 2017 (online)

 

A new strategy for the identification of known compounds in Streptomyces extracts that can be applied in the discovery of natural products is presented. The strategy incorporates screening a database of 5.555 natural products including 5.098 structures from Streptomyces sp, using a high throughput LCMS data processing algorithm that utilizes HRMS data and predicted LC retention times (tR) as filters for rapid identification of known compounds in the natural product extract. The database named StrepDB contains for each compound, the structure, molecular formula, molecular mass, and predicted LC retention time. All identified compounds are annotated and color coded for easier visualization. It is an indirect approach to quickly assess masses (which are not annotated) that may potentially lead to the discovery of new or novel structures. In addition, a spectral database named MbcDB was generated using ACD/Spectrus DB Platform. MbcDB contains 665 natural products, each with structure, experimental HRESIMS, MS/MS, UV, and NMR spectra. StrepDB was used to screen a mutant Streptomyces albus extract that led to the identification and isolation of two new compounds: legonmaleimides A and B, the structures of which were elucidated with the aid of MbcDB and spectroscopic techniques. The structures were confirmed by Computer Assisted Structure Elucidation (CASE) methods using ACD/Structure Elucidator Suite. The developed methodology suggests a pipeline approach to the dereplication of extracts and discovery of novel natural products.

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