Table 2 IC50, docking binding energies, hydrogen bonding and the number of closest residues to the docked ligands in the active site of the diindolylmethane bearing thiadiazol derivatives 1–18 into the active binding site of urease.
From: Synthesis of diindolylmethane (DIM) bearing thiadiazole derivatives as a potent urease inhibitor
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 |
|---|---|---|---|---|
2 | −8.19 | 4 | 9 | 1.80 ± 0.01 |
3 | −8.70 | 4 | 12 | 1.10 ± 0.01 |
8 | −8.72 | 2 | 10 | 0.50 ± 0.01 |
4 | −9.64 | 4 | 12 | 2.20 ± 0.10 |
5 | −10.18 | 3 | 13 | 7.30 ± 0.10 |
15 | −9.87 | 3 | 13 | 3.90 ± 0.10 |
12 | −10.00 | 2 | 12 | 8.50 ± 0.30 |
13 | −9.74 | 4 | 12 | 5.10 ± 0.10 |
6 | −9.12 | 2 | 12 | 0.70 ± 0.01 |
7 | −9.01 | 0 | 13 | 2.30 ± 0.10 |
10 | −9.45 | 3 | 11 | 1.6 ± 0.01 |
1 | −8.70 | 3 | 11 | 13.20 ± 0.30 |
11 | −10.55 | 2 | 14 | 33.20 ± 1.20 |
16 | −9.48 | 2 | 13 | 23.80 ± 1.00 |
17 | −10.13 | 3 | 12 | 28.60 ± 1.20 |
18 | −9.74 | 3 | 11 | 20.40 ± 1.20 |
