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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