Table 3.
Docking scores of reference ligand and 19 ligands with TNF-α protein.
| Ligands | Glide Score | Activity |
|---|---|---|
| 2AZ5 Ligand | -7.1 | -48.92 |
| 1a | -5.48 | -42.03 |
| 1b | -4.99 | -40.22 |
| 1c | -5.39 | -39.86 |
| 1d | -5.16 | -41.89 |
| 1e | -5.20 | -34.34 |
| 1f | -5.06 | -35.29 |
| 1g | -4.97 | -37.66 |
| 1h | -5.72 | -40.74 |
| 1i | -5.77 | -40.01 |
| 1j | -5.78 | -40.13 |
| 1k | -5.80 | -39.58 |
| 1l | -5.69 | -39.80 |
| 1m | -5.62 | -41.21 |
| 1n | -5.46 | -40.56 |
| 1o | -5.52 | -40.43 |
| 1p | -5.55 | -37.88 |
| 1q | -7.04 | -42.06 |
| 1r | -5.60 | -40.84 |
| 1s | -5.50 | -37.02 |
ADME (absorption, distribution, metabolism and excretion) predictions for the test molecules were made using the QikProp program. The van der Waals surface area of polar nitrogen and oxygen atoms (PSA), partition coefficient (log P o/w), and aqueous solubility (log S) are shown in Table 4. It can be concluded that the values of the calculated properties are within the standard range.