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

Figure 7

(a) Time evolution of RMSD of backbone atoms and (b) RMSF for SauPBP2a complexed with kaempferol 3-rutinoside-7-sophoroside and rutin. The secondary structure of the protein was achieved from the RCSB database. Pink and yellow colors illustrate helics and beta-strand structures, respectively. RMSD, root mean square deviations; RMSF, root mean square fluctuation.

(a)

(b)