Table 9 Predicted binding energies (kcal/mol) of arbutin (10) and kaempferol (42) against selected bacterial topoisomerase targets (GyrB and topoisomerase IV) and fungal CYP51B, compared with co-crystallized reference ligands.

From: Applications of Opuntia ficus-indica (L.) mill seed oil from eastern morocco including chemical profiling, antibacterial activity, and docking

Binding Energy (Kcal/mol)

PDB code/compounds

1S16

6WAA

3U2D

5MMP

6CR2

Arbutin

−7.4

−3.7

−7.1

−6.3

−7.6

Kaempferol

−8.9

−3.9

−7.7

−7.1

−8.7

Co-1S16

−11.5

N/A

N/A

N/A

N/A

Co-6WAA

N/A

−4.0

N/A

N/A

N/A

Co-3U2D

N/A

N/A

−7.6

N/A

N/A

Co-5MMP

N/A

N/A

N/A

−9.3

N/A

Co-6CR2

N/A

N/A

N/A

N/A

−9.1

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