Table 5.

Binding free energies of the four top hit compounds and the control compound iST2-1 bound to the ST2 receptor estimated by MM/GBSA approach from the data of the last half trajectories of 100 ns MDs trajectories

Ligands	ΔEvdW (kcal/mol)	ΔEele (kcal/mol)	ΔGGB (kcal/mol)	ΔGSA (kcal/mol)	ΔGgas (kcal/mol)	ΔGsolv (kcal/mol)	ΔGbind (kcal/mol)
ZINC08911140	− 17.79 ± 4.04	− 236.52 ± 17.62	236.54 ± 14.39	− 3.76 ± 0.37	− 254.31 ± 16.53	232.78 ± 14.30	− 21.53 ± 5.34
ZINC16933127	− 25.19 ± 4.83	− 531.06 ± 37.41	531.75 ± 32.14	− 4.43 ± 0.38	− 556.25 ± 36.56	527.32 ± 31.97	− 28.93 ± 6.66
ZINC40658091	− 23.98 ± 4.94	− 316.28 ± 28.71	321.36 ± 24.14	− 4.36 ± 0.76	− 340.25 ± 28.37	317.00 ± 23.91	− 23.25 ± 8.39
ZINC59514725	− 17.28 ± 3.56	− 541.44 ± 30.68	535.54 ± 27.00	− 3.66 ± 0.24	− 558.72 ± 29.65	531.88 ± 26.92	− 26.84 ± 5.07
iST2-1	− 11.56 ± 8.47	72.72 ± 32.41	− 64.91 ± 28.76	− 1.71 ± 1.25	61.16 ± 27.21	− 66.62 ± 29.55	− 5.46 ± 4.68