Table 3.

MM/GBSA of the best candidate compounds and protein targets for each target.

Chemical compound	Target	Van der Waals force (kJ/mol)	Electrostatic potential energy (kJ/mol)	Polar solvation energy (kJ/mol)	Surface solvation (kJ/mol)	Binding free energy (kJ/mol)
Ligand063	AKT1	−258.71 ± 16.21	−89.23 ± 13.49	220.17 ± 18.22	−25.37 ± 1.46	−178.23 ± 18.29
Ligand121	IL6	−229.17 ± 13.98	−101.37 ± 17.21	232.01 ± 16.31	−30.19 ± 1.01	−156.91 ± 17.35
Ligand113	STAT3	−252.66 ± 18.21	−92.37 ± 15.76	219.32 ± 19.06	−28.37 ± 0.92	−176.22 ± 16.47
Ligand103	TLR4	−210.37 ± 12.90	−99.28 ± 16.01	211.39 ± 17.88	−33.51 ± 1.33	−180.53 ± 19.85
Ligand103	TNF	−199.58 ± 17.26	−70.56 ± 12.99	245.62 ± 15.90	−32.02 ± 1.47	−210.26 ± 22.01
Ligand073	VEGFA	−241.11 ± 11.08	−118.34 ± 13.37	260.79 ± 15.37	−27.63 ± 0.89	−128.83 ± 19.37