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Table 2 Concentration inhibition IC50, docking binding energies and number of closest residues to the docked ligand in the active site of synthesized derivatives (1, 4 and 6) within the active binding site of β-glucoronidase

From: Indole bearing thiadiazole analogs: synthesis, β-glucuronidase inhibition and molecular docking study

No. of compound

Free binding energy (kcal/mol)

H-bonds (HBs)

Number of closest residues to the docked ligand in the active site

IC50 ± SEM

1

− 7.71

1

7

12.60 ± 0.1

4

− 8.29

2

8

7.1 ± 0.05

6

− 8.59

4

7

0.5 ± 0.08