Table 2.

Binding free energy components for the protein–ligand complexes calculated by MM-GBSA analysis

Compound code	MMGBSA (kcal/mol)					Prime energy
	∆G bind	∆G Coulomb	∆G Lipo	∆G Solv_GB	∆G vdW
163	− 71.35	30.36	− 22.15	− 24.28	− 60.16	− 11,923.3
432	− 70.96	31.49	− 20.58	− 31.17	− 54.11	− 11,931.7
436	− 68.44	27.35	− 16.95	− 28.75	− 51.1	− 11,930.5
253	− 67.85	26	− 17	− 26.62	− 51.54	− 11,933.8
97	− 67.21	38.44	− 23.21	− 29.63	− 55.31	− 11,957.5
272	− 65.64	22.57	− 21.48	− 25.58	− 42.75	− 11,947.2
325	− 64.2	20.33	− 24.05	− 18.04	− 48.02	− 11,908.3
61	− 63.19	− 66.11	− 20.61	71.76	− 50.69	− 11,972
275	− 62.82	41.68	− 21.59	− 31.19	− 57.29	− 11,962.8
175	− 62.72	− 26.04	− 20.2	30.91	− 49.61	− 11,990.6
110	− 62.27	30.78	− 21.48	− 24.44	− 49.13	− 11,907.4
Sunitinib	− 35.08	40.79	− 20.47	− 21.16	− 39.65	− 11,913.1

∆G_Bind binding free energy, ∆G_Coulomb Coulomb or electrostatic interaction energy, ∆G_Lipo lipophilic interaction energy, ∆G_{Solv_GB} generalized Born electrostatic solvation energy, ∆G_vdW Van der Waals interaction energy