Benserazide, a dopadecarboxylase inhibitor, suppresses tumor growth by targeting hexokinase 2

Table 1 Predicted binding free energies and enzyme inhibitory effects

Compound	ICM scores ^a (Kcal/mol)	Binding pocket ^b	Enzyme IC₅₀ (μM)
Benserazide	-35.3	4/5, Y	5.52 ± 0.17
D-Fructose	-37.6	1/3, Y	n.i ^C
Meglumine	-34.4	1/3, Y	>1000
D-Glucosamine	-39.2	1/3, Y	>1000
Vitamin C	-37.7	1/3, Y	>1000
Chlorhexidine	-33.6	N	n.i
Sulfasalazine	-29.7	N	>1000
Pamidronate	-28.1	1/10, Y	n.i

^aDocking scores of compounds with HK2
^bY, yes; Docking into the binding pocket. N, no; Not docking into the binding pocket. Fractions represent the occupancy
^cn.i, means no enzyme inhibition

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