Comparative analysis of interactions between aryl hydrocarbon receptor ligand binding domain with its ligands: a computational study

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

The binding energy and inhibition constants for each AhRLBD-Ligand complex calculated at the residues predicted by each binding site prediction approach. The values shown in bold letters were considered for the MDS analysis

ISSN: 1472-6807