Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine

Figure 12

M D simulation results: (a) RMSD values of SARS-CoV-2 helicase, 533, and SARS-CoV-2 helicase-533 complex; (b) RMSF for SARS-CoV-2 helicase; (c) R_g of SARS-CoV-2 helicase; (d) SASA of SARS-CoV-2 helicase; and (e) H-bonding between SARS-CoV-2 helicase-533 complex in the MD run.

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