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

Table 3

Schrödinger Maestro docking score (kcal/mol) of top-ranked flavonoids based on the AutoDock tool, against SauPBP2a active site (PDB ID: 1MWT; chain B).

Compound name	G score	Dock score	H-bond score
Kaempferol 3-rutinoside-7-sophoroside	12.7	12.7	8.2
Rutin	9.3	9.3	2.6
Amentoflavone	6.3	6.3	2.9
Quercetin	5.9	5.9	2.4

SauPBP2a, Staphylococcus aureus penicillin-binding protein 2a.