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

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dc.contributor.author Suleimen, Yerlan M.
dc.contributor.author Jose, Rani A.
dc.contributor.author Suleimen, Raigul N.
dc.contributor.author Ishmuratova, Margarita Y.
dc.contributor.author Toppet, Suzanne
dc.contributor.author Dehaen, Wim
dc.contributor.author Alsfouk, Aisha A.
dc.contributor.author Elkaeed, Eslam B.
dc.contributor.author Eissa, Ibrahim H.
dc.contributor.author Metwaly, Ahmed M.
dc.date.accessioned 2024-09-20T09:50:17Z
dc.date.available 2024-09-20T09:50:17Z
dc.date.issued 2022
dc.identifier.citation Suleimen, Y.M.; Jose, R.A.; Suleimen, R.N.; Ishmuratova, M.Y.; Toppet, S.; Dehaen, W.; Alsfouk, A.A.; Elkaeed, E.B.; Eissa, I.H.; Metwaly, A.M. Isolation and In Silico SARS-CoV-2 Main Protease Inhibition Potential of Jusan Coumarin, a New Dicoumarin from Artemisia glauca. Molecules 2022, 27, 2281. https://doi.org/10.3390/ molecules27072281 ru
dc.identifier.issn 1420-3049
dc.identifier.other doi.org/10.3390/molecules27072281
dc.identifier.uri http://rep.enu.kz/handle/enu/16753
dc.description.abstract 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), Mpro. To authenticate the obtained outputs, a DFT experiment was achieved to confirm the similarity of X77 and 1. Consequently, 1 was docked against Mpro. The results clarified that 1 bonded in a correct way inside Mpro 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 Mpro, 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). ru
dc.language.iso en ru
dc.relation.ispartofseries Volume 27;Issue 7
dc.subject Artemisia glauca ru
dc.subject jusan coumarin ru
dc.subject new dicoumarin ru
dc.subject COVID-19 main protease ru
dc.subject molecular similarity ru
dc.subject structure fingerprint ru
dc.subject DFT ru
dc.subject ADMET ru
dc.subject toxicity ru
dc.subject molecular dynamics ru
dc.title Isolation and In Silico SARS-CoV-2 Main Protease Inhibition Potential of Jusan Coumarin, a New Dicoumarin from Artemisia glauca ru
dc.type Article ru


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