| Resumo: | A new dicoumarin, jusan coumarin, (<b>1</b>), has been isolated from <i>Artemisia glauca</i> 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 <b>1</b> against nine co-crystallized ligands of COVID-19 vital proteins. The results declared a great similarity between Jusan Coumarin and <b>X77</b>, the ligand of COVID-19 main protease (PDB ID: 6W63), M<sup>pro</sup>. To authenticate the obtained outputs, a DFT experiment was achieved to confirm the similarity of <b>X77</b> and <b>1</b>. Consequently, <b>1</b> was docked against M<sup>pro</sup>. The results clarified that <b>1</b> bonded in a correct way inside M<sup>pro</sup> active site, with a binding energy of −18.45 kcal/mol. Furthermore, the ADMET and toxicity profiles of <b>1</b> were evaluated and showed the safety of <b>1</b> and its likeness to be a drug. Finally, to confirm the binding and understand the thermodynamic characters between <b>1</b> and M<sup>pro</sup>, several molecular dynamics (MD) simulations studies have been administered. Additionally, the known coumarin derivative, 7-isopentenyloxycoumarin (<b>2</b>), has been isolated as well as β-sitosterol (<b>3</b>).
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