Efficient ligand discovery from natural herbs by integrating virtual screening, affinity mass spectrometry and targeted metabolomics

The Analyst ◽  
2019 ◽  
Vol 144 (9) ◽  
pp. 2881-2890 ◽  
Author(s):  
Zhihua Wang ◽  
Hao Liang ◽  
Haijie Cao ◽  
Bingjie Zhang ◽  
Jun Li ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Virtual Screening ◽  
Integrated Approach ◽  
Targeted Metabolomics ◽  
Hydrophobic Pocket ◽  
Ligand Discovery ◽  
Natural Herb

An integrated approach was developed for discovery of natural herb-derived ligands targeting the hydrophobic pocket of nucleoprotein of Ebola viruses.

scholarly journals Benchmarking Non-Targeted Metabolomics Using Yeast-Derived Libraries

Metabolites ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 160
Author(s):  
Evelyn Rampler ◽  
Gerrit Hermann ◽  
Gerlinde Grabmann ◽  
Yasin El Abiead ◽  
Harald Schoeny ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Quality Control ◽  
Protein Identification ◽  
Regulatory Elements ◽  
Yeast Fermentation ◽  
Compound Identification ◽  
Targeted Metabolomics ◽  
Targeted Analysis ◽  
Orthogonal State ◽  
Starting Point

Non-targeted analysis by high-resolution mass spectrometry (HRMS) is an essential discovery tool in metabolomics. To date, standardization and validation remain a challenge. Community-wide accepted cost-effective benchmark materials are lacking. In this work, we propose yeast (Pichia pastoris) extracts derived from fully controlled fermentations for this purpose. We established an open-source metabolite library of >200 identified metabolites based on compound identification by accurate mass, matching retention times, and MS/MS, as well as a comprehensive literature search. The library includes metabolites from the classes of (1) organic acids and derivatives (2) nucleosides, nucleotides, and analogs, (3) lipids and lipid-like molecules, (4) organic oxygen compounds, (5) organoheterocyclic compounds, (6) organic nitrogen compounds, and (7) benzoids at expected concentrations ranges of sub-nM to µM. As yeast is a eukaryotic organism, key regulatory elements are highly conserved between yeast and all annotated metabolites were also reported in the human metabolome database (HMDB). Orthogonal state-of-the-art reversed-phase (RP-) and hydrophilic interaction chromatography mass spectrometry (HILIC-MS) non-targeted analysis and authentic standards revealed that 104 out of the 206 confirmed metabolites were reproducibly recovered and stable over the course of three years when stored at −80 °C. Overall, 67 out of these 104 metabolites were identified with comparably stable areas over all three yeast fermentation and are the ideal starting point for benchmarking experiments. The provided yeast benchmark material enabled not only to test for the chemical space and coverage upon method implementation and developments but also allowed in-house routines for instrumental performance tests. Transferring the quality control strategy of proteomics workflows based on the number of protein identification in HeLa extracts, metabolite IDs in the yeast benchmarking material can be used as metabolomics quality control. Finally, the benchmark material opens new avenues for batch-to-batch corrections in large-scale non-targeted metabolomics studies.

scholarly journals An Integrated Approach of Differential Mass Spectrometry and Gene Ontology Analysis Identified Novel Proteins Regulating Neuronal Differentiation and Survival

2009 ◽  
Vol 8 (10) ◽  
pp. 2350-2367 ◽  
Author(s):  
Daiki Kobayashi ◽  
Jiro Kumagai ◽  
Takashi Morikawa ◽  
Masayo Wilson-Morifuji ◽  
Anthony Wilson ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gene Ontology ◽  
Neuronal Differentiation ◽  
Integrated Approach ◽  
Gene Ontology Analysis ◽  
Novel Proteins
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