Table 2.

The predicted binding free energy (kcal/mol) for each VEGFR-2 inhibitor via MM/GBSA method.

Terms a	AXITINIB	ZINC08254217	ZINC08254138	ZINC03838680
∆Eele	−36.32 ± 3.02	−8.22 ± 13.26	−16.24 ± 23.84	−15 ± 10.28
∆Evdw	−56.19 ± 2.87	−54.91 ± 2.58	−41.37 ± 4.6	−59.54 ± 2.88
∆Ggas	−92.51 ± 2.95	−63.14 ± 13.4	−57.61 ± 25.96	−74.54 ± 10.32
∆Esurf	−6.28 ± 0.11	−6.95 ± 0.16	−6.04 ± 0.35	−7.5 ± 0.23
∆EGB	44.11 ± 1.79	26.76 ± 12.38	30.91 ± 22.35	32.67 ± 10.06
∆Gsolv	37.83 ± 1.8	19.81 ± 12.4	24.88 ± 22.18	25.17 ± 10.12
∆Gbind	−54.68 ± 2.62	−43.32 ± 3.36	−32.73 ± 5.81	−49.37 ± 3.21

^a Terms: ∆E_ele, electrostatic contribution; ∆E_vdw, van der Waals contribution; ∆E_int, internal contributions including bond, angle, and torsion terms, was not listed because its value was 0 for every inhibitor; ∆G_gas, gas phase free energy; ∆E_surf, nonpolar solvation contribution; ∆E_GB, polar solvation contribution; ∆G_solv, solvation free energy; ∆G_bind, binding free energy. ∆G_bind = ∆G_gas + ∆G_solv; ∆G_gas = ∆E_ele + ∆E_vdw; ∆G_solv = ∆E_surf + ∆E_GB.