In silico study of molecular docking of phytoligands from cynarascolymusl. as potential sars-cov-2 inhibitors
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Date
2021-12-13
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University of Oum El Bouaghi
Abstract
human 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.
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Keywords
Cynara scolymus; SARS-CoV-2; Dicaffeoylquinic acid; Molecular Docking.