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

• DOI: 10.1039/d1ra05268c
• Publication Date: 2021-09-01T10:34:48Z
• Authors: Dalia Elebeedy; Walid F. Elkhatib; Ahmed Kandeil; Aml Ghanem; Omnia Kutkat; Radwan Alnajjar; Marwa A. Saleh; Ahmed I. Abd El M...; Ingy Badawy; Ahmed A. Al-Karma...
• Keywords: Rosmarinic acid; Baicalein; Carnosic acid

Six compounds namely, tanshinone IIA (1), carnosic acid (2), rosmarinic (3), salvianolic B (4), baicalein (5), and glycyrrhetinic (6) were screened for their anti-SARS-CoV-2 activities against both the spike (S) main protease (Mpro) receptors using molecular docking studies. Molecular recommended superior affinities of (4) as common results from previously published computational articles. On other hand, actual tested in vitro plaque reduction assay to calculate IC50 values after measuring CC50 MTT on Vero E6 cells. Surprisingly, (1) was most promising member with equals 4.08 ng μl-1. Also, (2) (3) showed 15.37 25.47 μl-1, respectively. However, a weak activity an value 58.29 Furthermore, dynamics simulations 100 ns performed active compound point view (salvianolic 4), besides, one biologically (tanshinone 1) S Mpro complexes them (four different processes) confirm give more insights regarding stability inside SARS-CoV-2 mentioned receptors, understand mechanism action towards inhibition it necessary examine mode two compounds, (2). Both (1 2) very virucidal prominent inhibitory effect viral adsorption rather than its replication. This predicted protein protein. Our could be rearrange based search reasons behind great differences between silico SARS-CoV-2. Finally, we recommend further advanced preclinical clinical studies especially rapidly applied COVID-19 management either alone or combination and/or (4).