A new dicoumarin, jusan coumarin, (
1), has been isolated from
Artemisia glauca aerial parts. The chemical structure of jusan coumarin was estimated, by 1D, 2D NMR as well as HR-Ms spectroscopic methods, to be 7-hydroxy-6-methoxy-3-[(2-oxo-2H-chromen-6-yl)oxy]-2H-chromen-2-one. As the first time to be
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A new dicoumarin, jusan coumarin, (
1), has been isolated from
Artemisia glauca aerial parts. The chemical structure of jusan coumarin was estimated, by 1D, 2D NMR as well as HR-Ms spectroscopic methods, to be 7-hydroxy-6-methoxy-3-[(2-oxo-2H-chromen-6-yl)oxy]-2H-chromen-2-one. As the first time to be introduced in nature, its potential against SARS-CoV-2 has been estimated using various in silico methods. Molecular similarity and fingerprints experiments have been utilized for
1 against nine co-crystallized ligands of COVID-19 vital proteins. The results declared a great similarity between Jusan Coumarin and
X77, the ligand of COVID-19 main protease (PDB ID: 6W63), M
pro. To authenticate the obtained outputs, a DFT experiment was achieved to confirm the similarity of
X77 and
1. Consequently,
1 was docked against M
pro. The results clarified that
1 bonded in a correct way inside M
pro active site, with a binding energy of −18.45 kcal/mol. Furthermore, the ADMET and toxicity profiles of
1 were evaluated and showed the safety of
1 and its likeness to be a drug. Finally, to confirm the binding and understand the thermodynamic characters between
1 and M
pro, several molecular dynamics (MD) simulations studies have been administered. Additionally, the known coumarin derivative, 7-isopentenyloxycoumarin (
2), has been isolated as well as β-sitosterol (
3).
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