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Examination of molecular space and feasible structures of bioactive components of humic substances by FTICR MS data mining in ChEMBL database
- Source :
- Scientific Reports, Scientific Reports, Vol 9, Iss 1, Pp 1-12 (2019)
- Publication Year :
- 2019
- Publisher :
- Springer Science and Business Media LLC, 2019.
-
Abstract
- Humic substances (HS) are complex natural mixtures comprising a large variety of compounds produced during decomposition of decaying biomass. The molecular composition of HS is extremely diverse as it was demonstrated with the use of high resolution mass spectrometry. The building blocks of HS are mostly represented by plant-derived biomolecules (lignins, lipids, tannins, carbohydrates, etc.). As a result, HS show a wide spectrum of biological activity. Despite that, HS remain a ‘biological activity black-box’ due to unknown structures of constituents responsible for the interaction with molecular targets. In this study, we investigated the antiviral activity of eight HS fractions isolated from peat and coal, as well as of two synthetic humic-like materials. We determined molecular compositions of the corresponding samples using ultra-high resolution Fourier-transform ion cyclotron resonance mass-spectrometry (FTICR MS). Inhibitory activity of HS was studied with respect to reproduction of tick-borne encephalitis virus (TBEV), which is a representative of Flavivirus genus, and to a panel of enteroviruses (EVs). The samples of natural HS inhibited TBEV reproduction already at a concentration of 1 µg/mL, but they did not inhibit reproduction of EVs. We found that the total relative intensity of FTICR MS formulae within elemental composition range commonly attributed to flavonoid-like structures is correlating with the activity of the samples. In order to surmise on possible active structural components of HS, we mined formulae within FTICR MS assignments in the ChEMBL database. Out of 6502 formulae within FTICR MS assignments, 3852 were found in ChEMBL. There were more than 71 thousand compounds related to these formulae in ChEMBL. To support chemical relevance of these compounds to natural HS we applied the previously developed approach of selective isotopic exchange coupled to FTICR MS to obtain structural information on the individual components of HS. This enabled to propose compounds from ChEMBL, which corroborated the labeling data. The obtained results provide the first insight onto the possible structures, which comprise antiviral components of HS and, respectively, can be used for further disclosure of antiviral activity mechanism of HS.
- Subjects :
- 0301 basic medicine
Molecular composition
Resolution (mass spectrometry)
lcsh:Medicine
computer.software_genre
Antiviral Agents
Article
Fourier transform ion cyclotron resonance
Encephalitis Viruses, Tick-Borne
Soil
03 medical and health sciences
0302 clinical medicine
Spectroscopy, Fourier Transform Infrared
Data Mining
Humans
Biomass
lcsh:Science
Humic Substances
chemistry.chemical_classification
Elemental composition
Multidisciplinary
Relative intensity
Database
Chemistry
Cheminformatics
Reproduction
Biomolecule
lcsh:R
Biological activity
chEMBL
Coal
030104 developmental biology
Screening
lcsh:Q
computer
Databases, Chemical
030217 neurology & neurosurgery
Subjects
Details
- ISSN :
- 20452322
- Volume :
- 9
- Database :
- OpenAIRE
- Journal :
- Scientific Reports
- Accession number :
- edsair.doi.dedup.....62f2c4716548a6e1c72d3815d6d826a5