Methicillin-Resistant <i>Staphylococcus aureus</i>: Docking-Based Virtual Screening and Molecular Dynamics Simulations to Identify Potential Penicillin-Binding Protein 2a Inhibitors from Natural Flavonoids

<div>(a)-(b) Docking analyses with the active site of SauPBP2a: superimposed structures of SauPBP2a complexed with (a) kaempferol 3-rutinoside-7-sophoroside and (b) rutin before MD simulations (blue chains) and after MD simulations (pink chains). Red and yellow colors represent ligands before and after MD simulations, respectively. Docking models of SauPBP2a allosteric site with (c) kaempferol 3-rutinoside-7-sophoroside and (d) rutin in CPK mode.</div>

International Journal of Microbiology

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Figure 6

Figure 6: Methicillin-Resistant <i>Staphylococcus aureus</i>: Docking-Based Virtual Screening and Molecular Dynamics Simulations to Identify Potential Penicillin-Binding Protein 2a Inhibitors from Natural Flavonoids 

Figure 6 | Methicillin-Resistant Staphylococcus aureus: Docking-Based Virtual Screening and Molecular Dynamics Simulations to Identify Potential Penicillin-Binding Protein 2a Inhibitors from Natural Flavonoids 