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?:abstract
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AIMS to identify the metabolites produced by the endophytic fungus, Aspergillus terreus and to explore the antiviral activity of the identified metabolites against the pandemic disease COVID-19 in-silico. METHODS AND RESULTS herein, we reported the isolation of Aspergillus terreus, the endophytic fungus associated with soybean roots, which is then sub-cultured using OSMAC approach in five different culture media. Analytical analysis of media ethylacetate extracts using liquid chromatography coupled with high-resolution mass spectrometry (LC-HR-MS) 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 eighteen 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, Aspergillus terreus can be considered as a potential source of natural bioactive products. In addition to, the potential of Aspergillide B1 and 3α-Hydroxy-3, 5-dihydromonacolin L to be developed as phytopharmaceuticals for the management of COVID 19.
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