Table 4 The binding free energy (kcal/mol) and corresponding targeting residue distance (Å) between five compounds and protein active sites
Compd | Protein | Binding energy | Targeting residues (hydrogen bonds) | Distance |
|---|---|---|---|---|
5 | iNOS | − 8.58 | Gln257/Glu371 | 3.8/2.5 |
|  | COX-2 | − 3.62 | – | – |
8 | iNOS | − 7.83 | Gln257/Ile259/Leu343/Ala345/Arg382 | 3.4/3.9/2.9/2.8/3.1/3.8 |
|  | COX-2 | − 3.28 | Met522/Ala527 | 2.6/2.6 |
9 | iNOS | − 7.95 | Tyr341 | 2.9 |
|  | COX-2 | − 1.06 | – | – |
2 | TNF-α | − 10.20 | Tyr151 | 2.5/2.8 |
8 | TNF-α | − 10.41 | Gly121/ Tyr151 | 3.0/3.6/3.4 |
12 | TNF-α | − 11.18 | – | – |