In Silico Identification and Analysis of Potentially Bioactive Antiviral Phytochemicals against SARS-CoV-2: A Molecular Docking and Dynamics Simulation Approach

Figure 11

Schematic illustration of 100 ns molecular dynamics simulation of 1R4L_CHEMBL4216332 (Grayanoside A) (green), 1R4L_Molnupiravir (blue), and 1R4L_Paxlovid (yellow). Representations (a, b, c, d, e, and f) share the RMSD, RMSF, Rg, hydrogen bonds, and SASA values of 1R4L_CHEMBL4216332 (Grayanoside A), 1R4L_Molnipiravir, and 1R4L_Paxlovid complexes. Representation b share ligand RMSD value of CHEMBL4216332, Molnupiravir and Paxlovid.

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