Table 5.

Binding free energy calculation for the protein–ligand complexes of the MMZ-45 compound.

Protein	PDB id	ΔGcoulomb a	ΔGvdw b	ΔGcovalent c	ΔGsolv d	ΔGsolvlipo e	ΔGbind f
ADORA1	6D9H	−12.86	−52.55	17.9	35.45	−35.2	−51.57
CDK1	6GU6	−7.7	−47.87	15.01	38.36	−24.03	−28.53
CDK2	2FVD	−10.49	−49.28	12.96	28.05	−46.92	−66.73
CK	6TLS	−7.57	−31.17	3.54	21.06	−26.48	−41.89
NFKB1	1SVC	−16.51	−35.67	2.8	37.3	−10.43	−23.71
PLK1	3FC2	−18.94	−34.95	10.71	26.68	−22.78	−42.18
TRIM24	4YBM	−18.94	−34.95	10.71	26.68	−22.78	−42.18

^a contribution to the MM-GBSA free energy of binding from the Coulomb energy; ^b contribution to the MM-GBSA free energy of binding from the van der Waals energy; ^c contribution to the MM-GBSA free energy of binding from the covalent binding; ^d contribution to the MM-GBSA free energy of binding from the nonpolar contribution to the solvation energy due to the surface area; ^e contribution to the MM-GBSA free energy of binding lipophilic binding; ^f free energy of binding.