Isolation and In Silico SARS-CoV-2 Main Protease Inhibition Potential of Jusan Coumarin, a New Dicoumarin from .

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