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Table 1 Binding energy and estimated binding constants of the AhR LBD-Ligand complexes calculated by Autodock

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

  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
  1. 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