Table 2.

Binding free energies predicted by MM/GBSA (ε = 2).

Compound	ΔGelea	ΔGvdwb	ΔGSAc	ΔGGBd	ΔGbinde	pIC50
3	−15.42 ± 0.26	−42.86 ± 0.31	−4.07 ± 0.02	19.64 ± 0.23	−42.71 ± 0.26	6.509
4	−13.18 ± 0.29	−46.94 ± 0.28	−4.24 ± 0.01	18.08 ± 0.18	−46.27 ± 0.24	7.447
5	−17.49 ± 0.30	−45.83 ± 0.32	−4.24 ± 0.01	21.82 ± 0.22	−45.73 ± 0.27	7.553
6	−12.93 ± 0.26	−45.48 ± 0.26	−4.21 ± 0.01	17.27 ± 0.18	−45.36 ± 0.22	7.695
7	−12.45 ± 0.26	−48.35 ± 0.28	−4.48 ± 0.02	22.45 ± 0.23	−42.83 ± 0.29	5.368
10	−16.74 ± 0.25	−56.63 ± 0.30	−5.06 ± 0.01	22.75 ± 0.15	−55.67 ± 0.26	9.523
14	−19.36 ± 0.33	−52.69 ± 0.34	−4.62 ± 0.01	23.82 ± 0.22	−52.84 ± 0.29	9.097
15	−14.20 ± 0.41	−53.17 ± 0.35	−4.72 ± 0.02	21.95 ± 0.27	−50.14 ± 0.33	6.393
18	−17.93 ± 0.39	−49.79 ± 0.28	−4.47 ± 0.01	26.30 ± 0.30	−45.89 ± 0.26	7.450
19	−20.13 ± 0.25	−53.49 ± 0.24	−4.72 ± 0.01	28.18 ± 0.18	−50.16 ± 0.23	6.697
20	−8.72 ± 0.27	−49.09 ± 0.26	−4.28 ± 0.02	21.78 ± 0.29	−40.31 ± 0.25	7.387
21	−18.81 ± 0.40	−55.95 ± 0.31	−5.01 ± 0.01	25.87 ± 0.24	−53.90 ± 0.24	8.699
22	−9.61 ± 0.24	−49.16 ± 0.34	−4.52 ± 0.02	20.35 ± 0.20	−42.94 ± 0.30	5.602
23	−22.27 ± 0.33	−54.19 ± 0.35	−5.06 ± 0.02	27.49 ± 0.25	−54.04 ± 0.29	8.155
24	−10.51 ± 0.29	−58.38 ± 0.29	−5.30 ± 0.01	18.92 ± 0.20	−55.27 ± 0.29	8.125
25	−12.18 ± 0.24	−55.17 ± 0.30	−4.92 ± 0.02	21.06 ± 0.21	−51.21 ± 0.26	8.004
29	−19.91 ± 0.25	−46.18 ± 0.34	−4.27 ± 0.02	24.03 ± 0.16	−46.34 ± 0.30	7.398
30	−15.77 ± 0.22	−47.00 ± 0.27	−4.16 ± 0.01	21.24 ± 0.17	−45.68 ± 0.25	7.699
31	−13.13 ± 0.30	−48.94 ± 0.27	−4.36 ± 0.01	18.90 ± 0.19	−47.53 ± 0.21	8.538
32	−16.59 ± 0.31	−56.01 ± 0.34	−4.99 ± 0.01	23.12 ± 0.19	−54.47 ± 0.29	9.398
33	−12.97 ± 0.25	−63.69 ± 0.24	−5.44 ± 0.01	27.04 ± 0.19	−55.07 ± 0.23	9.328

^aElectrostatic interaction.

^bVan der Waals interaction.

^cNon-polar contribution of the solvation effect.

^dPolar contribution of the solvation effect.

^eBinding free energy.

All above values are shown as mean ± standard error of mean.