In silico study of molecular docking of phytoligands from cynarascolymusl. as potential sars-cov-2 inhibitors

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dc.contributor.authorKhelef, Aboubakeur Esseddik
dc.contributor.authorGrama, Samir Borhane
dc.contributor.authorGouzi, Hicham
dc.date.accessioned2025-05-11T16:07:03Z
dc.date.available2025-05-11T16:07:03Z
dc.date.issued2021-12-13
dc.description.abstracthuman life in the worldwide. Till now, there is no drug or vaccine has yet been specifically approved for SARS-CoV-2. In this present work, we have conducted a molecular docking approach for fifteen majors compounds of Cynara scolymus L., as a possible potents inhibitors of the main protease (MP; PDB ID: 6lu7) as targeting of SARS-CoV-2, which play a vital role in attachment and replication of the virus. The results indicated that 1,3-, 3,4- and 3,5 dicaffeoylquinic acids exhibited the lowest binding energy (AG = - 6.87-7.09 kcal/mol) and located onto the pocket through a sufficient number of hydrogen bonds with the main protease virus. However, considering the obtained results, regular consumption of this plant, which are rich in dicaffeoylquinic acid, should be supportive to inhibit viral infectious by reducing of propagation and pathogenicity of SARS-CoV-2.
dc.identifier.isbn978-9931-9827-4-6
dc.identifier.urihttp://dspace.univ-oeb.dz:4000/handle/123456789/22317
dc.language.isoen
dc.publisherUniversity of Oum El Bouaghi
dc.subjectCynara scolymus; SARS-CoV-2; Dicaffeoylquinic acid; Molecular Docking.
dc.titleIn silico study of molecular docking of phytoligands from cynarascolymusl. as potential sars-cov-2 inhibitors
dc.title.alternativeeffet protecteur de la luteoline.
dc.typeImage
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1er séminaire national sur la biothéchnologie des plantes médicinales et leur implication dans l'industrie pharmaceutique et alimentaire (BPMIPA) le 13-14 Décembre 2021