Structural Dynamics of P-Rex1 Complexed with Natural Leads Establishes the Protein as an Attractive Target for Therapeutics to Suppress Cancer Metastasis

Table 3

MM/GBSA and MM/PBSA binding energies for P-Rex1/compound complexes obtained through MD simulation trajectories. The values are shown in kcal/mol.

Energy component	MM/GBSA	MM/PBSA	MM/GBSA	MM/PBSA	MM/GBSA	MM/PBSA
	Top-1	Top-1	Top-2	Top-2	Top-3	Top-3
binding	-30.06	-1.53	-14.35	-1.13	-20.51	-2.87
electrostatic	3.28	3.28	-0.84	-0.84	-1.74	-1.74
bind Van der Waals	-41.3	-41.3	-21.16	-21.16	-22.54	-22.54
bind gas phase	-38.02	-38.02	-22.01	-22.01	-24.28	-24.28
polar solvation	12.87	17.04	9.94	8.33	8.94	28.22
nonpolar solvation	-4.91	-30.2	-2.29	-13.83	-5.17	-6.81
EDISPER energy	-	49.65	-	26.36	-	7.03
solvation	7.96	19.63	7.65	20.87	3.77	21.41