Table 2. Binding Free Energies of the Mnk1–Inhibitor Complexes Calculated Using the MMPBSA Method^a,c,d,e.

compd	ΔEelec	ΔEvdw	ΔGPB	ΔGSAb	ΔGpred(PB)	TΔS	pIC50f
1	–32.25	–71.48	58.48	–7.64	–52.89	–20.79	7.06
2	–21.83	–68.77	53.82	–7.29	–44.06	–19.34	7.05
3	–13.49	–73.45	58.39	–7.76	–36.31	–22.62	5.38
4	–23.61	–80.11	72.69	–7.63	–38.67	–22.40	5
5	–26.31	–69.96	49.53	–7.58	–54.31	–30.19	5
6	–19.24	–73.44	54.16	–7.70	–46.23	–25.99	5
7	–37.30	–55.39	55.37	–6.20	–43.52	–18.96	5
8	–22.17	–66.44	53.71	–7.14	–42.04	–15.14	7.08
9	–12.64	–64.90	46.03	–7.58	–39.08	–25.33	5
10	–30.92	–75.06	62.33	–7.29	–50.94	–16.05	7.11
11	–23.10	–71.51	59.68	–7.36	–42.29	–25.61	7.23
12	–20.18	–69.96	51.54	–7.33	–45.92	–20.88	8.15
13	–41.34	–76.92	60.06	–7.33	–65.53	–22.25	7.21
14	–29.63	–72.40	60.39	–7.23	–48.86	–23.51	7.26
15	–51.87	–71.47	75.02	–7.18	–55.50	–22.43	7.12
16	–39.55	–76.71	64.48	–7.37	–59.14	–21.92	7.32
17	–25.48	–74.61	55.80	–7.76	–52.05	–28.95	7.03
18	–33.21	–77.06	65.50	–7.56	–52.33	–24.33	5
19	–46.94	–71.87	62.18	–7.11	–63.74	–16.70	7.38
20	–13.08	–62.27	41.98	–7.36	–40.72	–24.06	5
21	–40.58	–76.56	82.33	–7.86	–42.67	–22.79	5

^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).