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Jusanin, a New Flavonoid from Artemisia commutata with an In Silico Inhibitory Potential against the SARS-CoV-2 Main Protease

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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 Arenz, Christoph
dc.contributor.author Ishmuratova, Margarita Y.
dc.contributor.author Toppet, Suzanne
dc.contributor.author Dehaen, Wim
dc.contributor.author Alsfouk, Bshra A.
dc.contributor.author Elkaeed, Eslam B.
dc.contributor.author Eissa, Ibrahim H.
dc.contributor.author Metwaly, Ahmed M.
dc.date.accessioned 2024-09-12T04:49:22Z
dc.date.available 2024-09-12T04:49:22Z
dc.date.issued 2022-03
dc.identifier.citation Suleimen, Y.M.; Jose, R.A.; Suleimen, R.N.; Arenz, C.; Ishmuratova, M.Y.; Toppet, S.; Dehaen, W.; Alsfouk, B.A.; Elkaeed, E.B.; Eissa, I.H.; et al. Jusanin, a New Flavonoid from Artemisia commutata with an In Silico Inhibitory Potential against the SARS-CoV-2 Main Protease. Molecules 2022, 27, 1636. https://doi.org/10.3390/ molecules27051636 ru
dc.identifier.issn 1420-3049
dc.identifier.other doi.org/10.3390/molecules27051636
dc.identifier.uri http://rep.enu.kz/handle/enu/16226
dc.description.abstract A new flavonoid, Jusanin, (1) has been isolated from the aerial parts of Artemisia commutata. The chemical structure of Jusanin has been elucidated using 1D, 2D NMR, and HR-Ms spectroscopic methods to be 5,20 ,40 -trihydroxy-6,7,50 -trimethoxyflavone. Being new in nature, the inhibition potential of 1 has been estimated against SARS-CoV-2 using different in silico techniques. Firstly, molecular similarity and fingerprint studies have been conducted for Jusanin against co-crystallized ligands of eight different SARS-CoV-2 essential proteins. The studies indicated the similarity between 1 and X77, the co-crystallized ligand SARS-CoV-2 main protease (PDB ID: 6W63). To confirm the obtained results, a DFT study was carried out and indicated the similarity of (total energy, HOMO, LUMO, gap energy, and dipole moment) between 1 and X77. Accordingly, molecular docking studies of 1 against the target enzyme have been achieved and showed that 1 bonded correctly in the protein’s active site with a binding energy of −19.54 Kcal/mol. Additionally, in silico ADMET in addition to the toxicity evaluation of Jusanin against seven models have been preceded and indicated the general safety and the likeness of Jusanin to be a drug. Finally, molecular dynamics simulation studies were applied to investigate the dynamic behavior of the Mpro-Jusanin complex and confirmed the correct binding at 100 ns. In addition to 1, three other metabolites have been isolated and identified to be сapillartemisin A (2), methyl-3-[S-hydroxyprenyl]-cumarate (3), and β-sitosterol (4). ru
dc.language.iso en ru
dc.publisher Molecules ru
dc.relation.ispartofseries Volume 27;Issue 5
dc.subject Artemisia commutata ru
dc.subject new flavonoid ru
dc.subject Jusanin ru
dc.subject COVID-19 main protease ru
dc.subject molecular similarity ru
dc.subject DFT ru
dc.subject molecular docking ru
dc.subject ADMET ru
dc.subject toxicity ru
dc.subject molecular dynamic simulations ru
dc.title Jusanin, a New Flavonoid from Artemisia commutata with an In Silico Inhibitory Potential against the SARS-CoV-2 Main Protease ru
dc.type Article ru


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