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>Scree plot for PCA on the MD coordinate data of the protein-ligand complex. The plot shows the variation extent each PC captures from the data. The eigenvalues (nm2) stand for the variation amount while the eigenvector index represents the PCs. </div>

Journal of Tropical Medicine

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Figure 12

Figure 12: 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 12 | 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 