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>The 3D structure of prepared SARS-CoV-2 M<sup>pro</sup>. All the water molecules and other heteroatoms have been removed from SARS-COV-2 M<sup>pro</sup> retrieved from PDB, ID 6Y2E. The three domains (I, II, and III) are indicated.</div>

Journal of Tropical Medicine

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Figure 3: 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 3 | 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 