Table 2.

Experimental and calculated binding free energies of compounds 2h and 5m to the BVDV RdRps. Energies are in kcal/mol; IC₅₀ values are in µM. The experimental ΔG_bind values are estimated from IC₅₀ data with the equation ΔG_bind = RT ln IC₅₀ (R is the universal gas constant, T = 298.5 K), while the calculated values are given by the formula: ΔG_bind = ΔE_ELE + ΔE_VDW + ΔG_PB+ ΔG_NP − TΔS_conf. The various contributions are also shown. ^a Calculated value, ^b experimental value.

System	With Ligand 2h	With Ligand 5m
ΔEVDW	−30.0(2.7)	−28.3(3.2)
ΔEELE	−18.6(5.2)	−20.2(2.3)
ΔGPB	24.3(5.5)	22.9(5.1)
ΔGNP	−4.6(0.7)	−4.5(0.19)
PBtot	−28.8(3.1)	−26.6(2.8)
ΔGELE+PB	5.7(5.2)	2.9(3.2)
ΔGvdw+NP	−34.6(2.8)	−32.8(1.2)
TΔSsolute	−18.4(2.5)	−18.3(2.8)
ΔG a/ΔG b	−10.6/−9.8	−8.9/−8.1
IC50 a/IC50 b	0.02/0.06	0.2/1.0