Figure 3 | Scientific Reports

Figure 3

From: (+)-Usnic acid and its salts, inhibitors of SARS‐CoV‐2, identified by using in silico methods and in vitro assay

Figure 3

The MD simulation of (+)-usnic acid bound to the SARS-CoV-2 Mpro protein; (a) RMSD of the alpha-carbon of Mpro; (b) The ligand RMSD of (+)-usnic acid bound to Mpro, simulated for 100 ns; (c) The Mpro amino acid interaction with (+)-usnic acid showing H-bonds, hydrophobic interactions and water bridges; (d) The 2D % interaction illustration of (+)-usnic acid in tautomeric form; (e) The 3D illustration of (+)-usnic acid bound to Mpro showing interacting amino acids and hydrogen bonds.

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