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

<div>2D and 3D Structures of SARS-CoV-2 Inhibitors: (a) baicalein, (b) baicalin, (c) candesartan cilexetil, (d) chloroquine, (e) cinanserin, (f) dipyridamole, (g) hydroxychloroquine, and (h) nelfinavir.</div>

Journal of Tropical Medicine

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Figure 1: 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

Figure 1 | 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 