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

Figure 10

Schematic illustration of 100 ns molecular dynamics simulation of 7KQP_CHEMBL490355 (Sulfuretin) (green), 7KQP_Molnupiravir (blue), and 7KQP_Paxlovid complexes (yellow). Representations (a, b, c, d, e, and f) shares the RMSD, RMSF, Rg, hydrogen bonds, and SASA values of 7KQP_CHEMBL490355 (Sulfuretin), 7KQP_Molnipiravir, and 7KQP_Paxlovid complexes. Representation b share Ligand RMSD value of CHEMBL490355, Molnupiravir, and Paxlovid.

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