This study was conducted by scientists from the Skolkovo Institute of Science and Technology (Skoltech), M.P. Chumakov Federal Scientific Center for Research and Development of Immune-and-Biological Products of the RAS, and M.V. Lomonosov Moscow State University. The authors studied humic substances (HS) which are found in soil, peat and coal. HS are complex natural mixtures containing diverse organic acids produced by oxidative degradation of biomacromolecules such as terpenoids, lignins, polysaccharides, peptides, tannins, etc. Moreover, HS are characterized by broad spectrum of biological activity, including antibacterial, antiviral, and anti-inflammatory properties.

The authors relied on high-resolution mass spectrometry to study the composition of HS samples and chemoinformatics to analyze their findings. Ultra-high resolution Fourier-transform ion cyclotron resonance mass spectrometry provides the ability to detect thousands of molecules in complex mixtures without preliminary fractionation, but does not have the ability to distinguish structural isomers. After researchers identified molecules in the sample, they compared the results against an extensive database of chemical compounds. Applying selective isotopic exchange enabled them to identify the structural features of the individual components of HS. Using this information, researchers compared components to the CHEMBL database where they determined that flavonoids were predominant in the sample over aromatic and aliphatic structures. 49 compounds were extracted from ChEMBL which possessed partial structural similarity to the HS bioactive components.

Chemoinformatics: This field combines the scientific working fields of chemistry, computer science and information science. The primary application is in the storage, indexing and search of information relating to compounds in chemistry. Commonly used in drug discovery.

Fourier-transform ion cyclotron resonance mass spectrometry (FTICR MS): A high-resolution technique that can be used to determine masses with high accuracy based on mass-to-charge ratio (m/z) of ions based on the cyclotron frequency (accelerating ions) of the ions in a fixed magnetic field. This technique is often used on complex mixtures because it allows the signals of two ions with similar mass-to-charge ratios (m/z) to be detected as distinct ions.

Finally, scientists assessed the antiviral activity of ten HS samples from different sources against tick-borne encephalitis virus (TBEV, genus Flavivirus) and Enterovirus (EV) genus representatives. They were able to determine a specific mechanism of anti-TBEV activity of HS samples by inhibition of virus entry into the cell.

More information and data are needed on the antiviral activity of HS samples, including fractionation, FTICR MS mining, and isotopic exchange data. This work represents just the beginning of determining the importance of HS for pharmaceutical applications.

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