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Anti-SARS-CoV-2 activities of tanshinone IIA, carnosic acid, rosmarinic acid, salvianolic acid, baicalein, and glycyrrhetinic acid between computational and insights.

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dc.contributor.authorElebeedy, Dalia
dc.contributor.authorKandeil, Ahmed
dc.contributor.authorGhanem, Aml
dc.contributor.authorKutkat, Omnia
dc.contributor.authorAlnajjar, Radwan
dc.contributor.authorSaleh, Marwa A.
dc.contributor.authorAbd El Maksoud, Ahmed I.
dc.contributor.authorBadawy, Ingy
dc.contributor.authorAl-Karmalawy, Ahmed A.
dc.contributor.authorElkhatib, Walid F.
dc.date.accessioned2022-09-15T11:16:20Z
dc.date.available2022-09-15T11:16:20Z
dc.date.issued2021-09-01T00:00:00Z
dc.description.abstractSix compounds namely, tanshinone IIA (1), carnosic acid (2), rosmarinic acid (3), salvianolic acid B (4), baicalein (5), and glycyrrhetinic acid (6) were screened for their anti-SARS-CoV-2 activities against both the spike (S) and main protease (Mpro) receptors using molecular docking studies. Molecular docking recommended the superior affinities of both salvianolic acid B (4) and glycyrrhetinic acid (6) as the common results from the previously published computational articles. On the other hand, their actual anti-SARS-CoV-2 activities were tested using plaque reduction assay to calculate their IC values after measuring their CC values using MTT assay on Vero E6 cells. Surprisingly, tanshinone IIA (1) was the most promising member with IC equals 4.08 ng μl. Also, both carnosic acid (2) and rosmarinic acid (3) showed promising IC values of 15.37 and 25.47 ng μl, respectively. However, salvianolic acid (4) showed a weak anti-SARS-CoV-2 activity with an IC value equals 58.29 ng μl. Furthermore, molecular dynamics simulations for 100 ns were performed for the most active compound from the computational point of view (salvianolic acid 4), besides, the most active one biologically (tanshinone IIA 1) on both the S and Mpro complexes of them (four different molecular dynamics processes) to confirm the docking results and give more insights regarding the stability of both compounds inside the SARS-CoV-2 mentioned receptors, respectively. Also, to understand the mechanism of action for the tested compounds towards SARS-CoV-2 inhibition it was necessary to examine the mode of action for the most two promising compounds, tanshinone IIA (1) and carnosic acid (2). Both compounds (1 and 2) showed very promising virucidal activity with a most prominent inhibitory effect on viral adsorption rather than its replication. This recommended the predicted activity of the two compounds against the S protein of SARS-CoV-2 rather than its Mpro protein. Our results could be very promising to rearrange the previously mentioned compounds based on their actual inhibitory activities towards SARS-CoV-2 and to search for the reasons behind the great differences between their and results against SARS-CoV-2. Finally, we recommend further advanced preclinical and clinical studies especially for tanshinone IIA (1) to be rapidly applied in COVID-19 management either alone or in combination with carnosic acid (2), rosmarinic acid (3), and/or salvianolic acid (4).
dc.identifier.citationElebeedy, D., Elkhatib, W. F., Kandeil, A., Ghanem, A., Kutkat, O., Alnajjar, R., Saleh, M. A., Abd El Maksoud, A. I., Badawy, I., & Al-Karmalawy, A. A. (2021). Anti-SARS-CoV-2 activities of tanshinone IIA, carnosic acid, rosmarinic acid, salvianolic acid, baicalein, and glycyrrhetinic acid between computational and in vitro insights. RSC Advances, 11(47), 29267–29286. https://doi.org/10.1039/d1ra05268c
dc.identifier.other35492070
dc.identifier.pagesPages 29267-29286
dc.identifier.urihttps://research.gu.edu.eg/handle/123456789/106
dc.language.isoen
dc.publisherRoyal society of chemistry
dc.relation.ispartofRSC Advances
dc.source.urihttps://pubs.rsc.org/en/content/articlelanding/2021/ra/d1ra05268c
dc.subjectViral replication
dc.subjectVirucidal
dc.subjectMolecular dynamics
dc.subjectRMSD analysis
dc.titleAnti-SARS-CoV-2 activities of tanshinone IIA, carnosic acid, rosmarinic acid, salvianolic acid, baicalein, and glycyrrhetinic acid between computational and insights.
dc.typeArticle
dspace.entity.typePublication
oaire.citation.issue47
relation.isAuthorOfPublication92797dd3-4a77-4ef2-b20d-bc2e3a26d692
relation.isAuthorOfPublication.latestForDiscovery92797dd3-4a77-4ef2-b20d-bc2e3a26d692
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