Table 3. Binding Free Energies of the Mnk2–Inhibitor Complexes Calculated Using the MMPBSA Method^a,c,d,e.

compd	ΔEelec	ΔEvdw	ΔGPB	ΔGSAb	ΔGpred	TΔS	pIC50f
1	–17.72	–73.85	65.67	–8.08	–33.98	–20.40	7.88
2	–25.83	–67.93	58.87	–7.47	–42.37	–16.95	8.15
3	–30.52	–69.88	64.11	–7.69	–43.98	–25.02	5.5
4	–19.39	–74.20	64.19	–12.65	–42.05	–24.19	5.65
5	–21.11	–69.51	56.81	–7.70	–41.51	–17.26	5.22
6	–15.71	–73.37	53.29	–7.49	–43.28	–17.51	5.43
7	–22.28	–55.15	46.62	–6.24	–37.05	–17.80	5
8	–28.59	–71.26	64.53	–7.28	–42.59	–19.78	8.22
9	–15.45	–74.09	51.55	–7.44	–45.43	–20.34	5.72
10	–22.92	–65.52	52.59	–7.42	–43.28	–15.06	8.09
11	–19.01	–70.32	57.78	–7.27	–38.81	–14.07	8.22
12	–34.48	–73.48	64.72	–7.31	–50.55	–13.32	8.22
13	–22.40	–75.44	53.77	–7.36	–51.43	–20.47	8.22
14	–31.64	–69.38	60.26	–7.04	–47.81	–16.06	8.15
15	–33.35	–74.19	66.47	–7.30	–48.37	–19.60	8.39
16	–27.37	–71.70	56.39	–7.40	–50.08	–24.47	8.15
17	–38.90	–77.08	66.75	–7.66	–56.89	–14.35	8
18	–32.53	–72.58	58.47	–7.62	–54.26	–30.06	5.26
19	–26.88	–75.27	59.45	–7.23	–49.93	–17.10	8.22
20	–19.08	–70.47	53.97	–7.82	–43.40	–22.60	5.02
21	–20.28	–75.59	65.68	–8.04	–38.22	–26.90	5.86

^aMean energies are in kcal/mol.

^bΔG_SA = γ × SASA + β; γ = 0.00542 kacl/mol A^–2; β = 0.92 kcal/mol.

^cΔH_(PB) = ΔE_elec + ΔE_vdW + ΔG_SA + ΔG_PB.

^dTΔS = entropy changes.

^eΔG_pred(PB) (calculated binding free energy by MMPBSA method) = ΔH_(PB) – TΔS.

^fpIC₅₀ = (−log IC₅₀).