In Silico Identification of New Anti-SARS-CoV-2 Main Protease (M<sup>pro</sup>) Molecules with Pharmacokinetic Properties from Natural Sources Using Molecular Dynamics (MD) Simulations and Hierarchical Virtual Screening

<div>Molecular surface representation showing the four final drug candidates lying within the binding pockets of the target protein (PDB ID 6Y2E).</div>

Journal of Tropical Medicine

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Figure 5

Figure 5: In Silico Identification of New Anti-SARS-CoV-2 Main Protease (M<sup>pro</sup>) Molecules with Pharmacokinetic Properties from Natural Sources Using Molecular Dynamics (MD) Simulations and Hierarchical Virtual Screening 

Figure 5 | In Silico Identification of New Anti-SARS-CoV-2 Main Protease (Mpro) Molecules with Pharmacokinetic Properties from Natural Sources Using Molecular Dynamics (MD) Simulations and Hierarchical Virtual Screening 