Table 5.

Post simulation Components of binding free energy for protein–ligand complexes estimated using MM-GBSA analysis.

Complex name	MMGBSA (kcal/mol)
	ΔGBind	ΔGCoulomb	ΔG H_bond	ΔGLipo	ΔGSolv_GB	ΔGvdW
Butyl Xanalterate-3PE1	− 74.41	− 27.65	− 3.66	− 21.59	27.58	− 51.47
Fumiquinazoline Q-3PE1	− 34.6	42.53	− 0.73	− 8.76	− 37.66	− 30.96
Silmitasertib-3PE1	− 40.86	49.61	− 0.63	− 10.68	− 45.53	− 31.99