Table 2.

Average binding energies of the OAMB-ligand complexes formed and their calculated inhibition constants computed using the Gibbs free energy relation $K_i=e^{\frac{\mathsf{\Delta }G}{RT}}$. The mean binding affinities of the ligands, at 95% confidence level, to OAMB were obtained from the ensemble docking procedure. Statistical data presented is computed at 95% confidence interval. $\overline{x}\pm \frac{1.96\sigma }{\sqrt{n}}$ where n = 100.

Ligand	Average Binding Affinity (kcal·mol${}^{-1}$)	Average ${\mathit{K}}_{\mathit{i}}$ ($\mathsf{\mu }$molar)
Octopamine	−5.18 ± 0.07	191.9 ± 27.4
Benzyl butanoate	−6.03 ± 0.09	54.0 ± 12.3
Butyl benzoate	−6.02 ± 0.01	47.6 ± 7.2
Methyl benzoate	−5.61 ± 0.07	94.2 ± 15.0
Benzyl alcohol	−4.93 ± 0.06	280.3 ± 37.9
Butyl butanoate	−4.88 ± 0.06	304.1 ± 32.4
Ethyl butanoate	−4.41 ± 0.06	657.8 ± 65.2
Methyl butanoate	−4.06 ± 0.05	1140.7 ± 93.6