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>Boiled egg prediction of blood brain barrier permeability and gastrointestinal absorption for the 4 final drug candidates. Molecule 2 is a P-glycoprotein (P-gp) substrate, indicated by the blue dot, pointing out its ease of excretion from the body. Molecules 1, 3, and 4 are not P-glycoprotein (P-gp) substrates, exhibited by the red dots, signifying that they might not be easily excreted from the body.</div>

Journal of Tropical Medicine

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Figure 9

Figure 9: 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 9 | 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 