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

Figure 9

Schematic illustration of 100 ns molecular dynamics simulation of 7NT3_CHEMBL503 (Lovastatin) (green), 7NT3_Molnupiravir (blue), and 7NT3_Paxlovid complexes (yellow). Representations (a, b, c, d, e, and f) share the RMSD, RMSF, Rg, hydrogen bonds, and SASA values of 7NT3_CHEMBL503 (Lovastatin), 7NT3_Molnipiravir, and 7NT3_Paxlovid complexes. Representation b shares ligand RMSD value of Chembl503, Molnupiravir and Paxlovid.

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