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2022-03-01Zeitschriftenartikel DOI: 10.3390/molecules27051636
Jusanin, a New Flavonoid from Artemisia commutata with an In Silico Inhibitory Potential against the SARS-CoV-2 Main Protease
dc.contributor.authorSuleimen, Yerlan
dc.contributor.authorJose, Rani A.
dc.contributor.authorSuleimen, Raigul
dc.contributor.authorArenz, Christoph
dc.contributor.authorIshmuratova, Margarita
dc.contributor.authorToppet, Suzanne
dc.contributor.authorDehaen, Wim
dc.contributor.authorAlsfouk, Bshra
dc.contributor.authorElkaeed, Eslam Basiouny
dc.contributor.authorEissa, Ibrahim
dc.contributor.authorMetwaly, Ahmed
dc.date.accessioned2022-06-17T09:11:25Z
dc.date.available2022-06-17T09:11:25Z
dc.date.issued2022-03-01none
dc.date.updated2022-04-26T11:44:58Z
dc.identifier.urihttp://edoc.hu-berlin.de/18452/25457
dc.description.abstractA 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 5,2′,4′-trihydroxy-6,7,5′-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).eng
dc.language.isoengnone
dc.publisherHumboldt-Universität zu Berlin
dc.rights(CC BY 4.0) Attribution 4.0 Internationalger
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectArtemisia commutataeng
dc.subjectnew flavonoideng
dc.subjectJusanineng
dc.subjectCOVID-19 main proteaseeng
dc.subjectmolecular similarityeng
dc.subjectDFTeng
dc.subjectmolecular dockingeng
dc.subjectADMETeng
dc.subjecttoxicityeng
dc.subjectmolecular dynamic simulationseng
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftennone
dc.titleJusanin, a New Flavonoid from Artemisia commutata with an In Silico Inhibitory Potential against the SARS-CoV-2 Main Proteasenone
dc.typearticle
dc.identifier.urnurn:nbn:de:kobv:11-110-18452/25457-0
dc.identifier.doi10.3390/molecules27051636none
dc.identifier.doihttp://dx.doi.org/10.18452/24791
dc.type.versionpublishedVersionnone
local.edoc.container-titleMolecules : a journal of synthetic chemistry and natural product chemistrynone
local.edoc.pages20none
local.edoc.type-nameZeitschriftenartikel
local.edoc.institutionMathematisch-Naturwissenschaftliche Fakultätnone
local.edoc.container-typeperiodical
local.edoc.container-type-nameZeitschrift
local.edoc.container-publisher-nameMDPInone
local.edoc.container-publisher-placeBaselnone
local.edoc.container-volume27none
local.edoc.container-issue5none
dc.description.versionPeer Reviewednone
local.edoc.container-articlenumber1636none
dc.identifier.eissn1420-3049

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