Table 1 Binding energy and estimated binding constants of the AhR LBD-Ligand complexes calculated by Autodock
Structure based binding pocket | Blind docking | 3DLigandSite | ||||
|---|---|---|---|---|---|---|
Ligand | Binding energy (kcal/mol) | Inhibition constant (μM) | Binding energy (kcal/mol) | Inhibition constant(μM) | Binding energy(kcal/mol) | Inhibition constant (μM) |
TCDD | −5.53 | 87.98 | −7.17 | 5.53 | −6.07 | 35.38 |
FICZ | −5.63 | 75.21 | −8.18 | 1.01 | −6.49 | 17.56 |
I3C | −3.59 | 2350 | −5.36 | 118.71 | −5.48 | 95.83 |
DIM | −4.88 | 266.92 | −7.18 | 5.44 | −5.05 | 197.12 |
RES | −4.17 | 875.62 | −7.84 | 1.78 | −5.6 | 78.98 |
PTL | −5.73 | 63.08 | −7.29 | 4.51 | −6.04 | 37.14 |