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

Figure 3

Interaction modes between residues within the SauPBP2a active site and top-ranked flavonoids. Before MD simulations using the AutoDock tool: (a) kaempferol 3-rutinoside-7-sophoroside, (b) rutin, (c) amentoflavone, and (d) quercetin. After 10 ns MD simulations: (e) kaempferol 3-rutinoside-7-sophoroside and (f) rutin. Using the Schrödinger Maestro docking software: (g) kaempferol 3-rutinoside-7-sophoroside and (h) rutin. SauPBP2a, Staphylococcus aureus penicillin-binding protein 2a.

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