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 pharmacophore with distances between its atoms. The pharmacophore has three features: one aromatic ring (AR), one hydrogen bond donor (DON), and one hydrogen acceptor (ACC). The distance between AR and DON is 1.7 Å. The distance between AR and ACC is 4.2 Å. The distance between ACC and DON is 3.4 Å.</div>

Journal of Tropical Medicine

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Figure 2: 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 2 | 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 