Table 3.

List of repurposing drugs targeting S. aureus femA protein

DrugBank code	Drug name	AutoDock Vina ΔG (kcal/mol)	AutoDock 4.2 ΔG (kcal/mol)	AutoDock 4.2 Inhibition constant (Ki) (nM)	Chemical structure
DB01126	Dutasteride	− 11.70	− 9.88	57.58
DB06595	Midostaurin	− 11.50	− 10.62	16.51
DB14703	Dexamethasone metasulfobenzoate	− 11.50	− 10.75	13.15
DB00696	Ergotamine	− 11.30	− 10.54	18.88
DB11614	Rupatadine	− 11.30	− 10.21	32.78
DB00762	Irinotecan	− 11.20	− 11.58	3.23
DB12457	Rimegepant	− 11.20	− 9.97	49.25
DB00320	Dihydroergotamine	− 11.10	− 10.10	39.67
DB00872	Conivaptan	− 11.10	− 10.34	26.25
DB01419	Antrafenine	− 11.10	− 7.36	4050

These FDA-approved drugs are already clinically proven to treat various cancers, migraine and leukaemia, etc. Docking with AutoDock 4.2 renders the information about affinity as well as inhibition constant (Ki) for all 10 FDA-approved drugs towards the FemA protein.. Out of 10 drugs, 7 drug molecules show binding energy of more than -10.0 kcal/mol