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Table 1 Predicted binding free energies and enzyme inhibitory effects

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

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