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>Assessment of RMSD plot during 10ns MD simulation. The SRAS-CoV-2 Mpro backbone has been represented in red, the ligand ZINC000072307130 in gray, the complex in yellow, and the entire system in blue. The RMSD plot ascertains the stability of the ligand, viral protein, and complex because of the extremely low RMSD values and insignificant structural fluctuations. </div>

Journal of Tropical Medicine

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Figure 10

Figure 10: 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 10 | 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 