Soybean‐associated endophytic fungi as potential source for anti‐COVID‐19 metabolites supported by docking analysis

Aims To identify the metabolites produced by the endophytic fungus, Aspergillus terreus and to explore the anti‐viral activity of the identified metabolites against the pandemic disease COVID‐19 in‐silico. Methods and Results Herein, we reported the isolation of A. terreus, the endophytic fungus ass...

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Bibliographic Details
Published in:	Journal of applied microbiology Vol. 131; no. 3; pp. 1193 - 1211
Main Authors:	El‐Hawary, S.S., Mohammed, R., Bahr, H.S., Attia, E.Z., El‐Katatny, M.H., Abelyan, N., Al‐Sanea, M.M., Moawad, A.S., Abdelmohsen, U.R.
Format:	Journal Article
Language:	English
Published:	England Oxford University Press 01-09-2021 John Wiley and Sons Inc
Subjects:	Amino acids anti‐viral activity Aspergillus Aspergillus - metabolism Chemical compounds Computer Simulation COVID-19 COVID-19 - therapy Culture media Dextrose docking Drug development Endophytes Fungi Glycine max Humans Liquid chromatography Mass spectrometry Mass spectroscopy Metabolites Metabolomics Molecular docking Molecular Docking Simulation Multivariate analysis Natural products one strain many compounds Original OSMAC approach Pandemics PCA PLS‐DA Polyketides Potatoes Protease Proteinase Quinones SARS-CoV-2 soybean Soybeans Viral diseases COVID-19 soybean Aspergillus docking OSMAC approach metabolomics one strain many compounds PLS-DA anti-viral activity endophytes PCA
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Summary:	Aims To identify the metabolites produced by the endophytic fungus, Aspergillus terreus and to explore the anti‐viral activity of the identified metabolites against the pandemic disease COVID‐19 in‐silico. Methods and Results Herein, we reported the isolation of A. terreus, the endophytic fungus associated with soybean roots, which is then subcultured using OSMAC approach in five different culture media. Analytical analysis of media ethylacetate extracts using liquid chromatography coupled with high‐resolution mass spectrometry (LC‐HRMS) was carried out. Furthermore, the obtained LC–MS data were statistically processed with MetaboAnalyst 4.0. Molecular docking studies were performed for the dereplicated metabolites against COVID‐19 main protease (Mpro). Metabolomic profiling revealed the presence of 18 compounds belonging to different chemical classes. Quinones, polyketides and isocoumarins were the most abundant classes. Multivariate analysis revealed that potato dextrose broth and modified potato dextrose broth are the optimal media for metabolites production. Molecular docking studies declared that the metabolites, Aspergillide B1 and 3a‐Hydroxy‐3, 5‐dihydromonacolin L showed the highest binding energy scores towards COVID‐19 main protease (Mpro) (−9·473) and (−9·386), respectively, and they interact strongly with the catalytic dyad (His41 and Cys145) amino acid residues of Mpro. Conclusions A combination of metabolomics and in‐silico approaches have allowed a shorter route to search for anti‐COVID‐19 natural products in a shorter time. The dereplicated metabolites, aspergillide B1 and 3α‐Hydroxy‐3, 5‐dihydromonacolin L were found to be potent anti‐COVID‐19 drug candidates in the molecular docking study. Significance and Impact of the Study This study revealed that the endophytic fungus, A. terreus can be considered as a potential source of natural bioactive products. In addition to, the possibility of developing the metabolites, aspergillide B1 and 3α‐Hydroxy‐3, 5‐dihydromonacolin L to be used as phytopharmaceuticals for the management of COVID‐19.
Bibliography:	El‐Hawary, Mohammed, Moawad and Abdelmohsen are contributed equally. ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	1364-5072 1365-2672
DOI:	10.1111/jam.15031