Table 6.

Free energy components and total binding free energies for compounds of the series A–C on BVDV RdRp

	1	2	4	7	8	9	10
$\mathrm{\Delta }{E}_{\text{vdW}}$	−40.2 ± 0.3	−38.6± 0.2	−39.5 ± 0.4	−39.5 ± 0.3	−39.8 ± 0.2	−39.3 ± 0.3	39.4 ± 0.2
$\mathrm{\Delta }{E}_{\text{el}}$	−32.5 ± 0.2	−34.2 ± 0.3	−33.9 ± 0.3	−29.3 ± 0.3	−29.8 ± 0.1	−28.7 ± 0.3	−29.4 ± 0.3
$\mathrm{\Delta }{E}_{\text{MM}}$	−72.7 ± 0.2	−72.8 ± 0.2	−73.4 ± 0.3	−68.8 ± 0.3	−69.6 ± 0.2	−68.0 ± 0.2	−68.8 ± 0.3
$\mathrm{\Delta }{G}_{\text{PB}}$	57.5 ± 0.5	60.0 ± 0.4	52.6 ± 0.4	59.6 ± 0.3	55.7 ± 0.4	55.3± 0.4	55.6 ± 0.3
$\mathrm{\Delta }{G}_{\text{np}}$	−6.3± 0.0	−7.1 ± 0.0	−6.7 ± 0.1	−9.1 ± 0.0	−8.7 ± 0.1	−7.9 ± 0.1	−7.8 ± 0.0
$\mathrm{\Delta }{G}_{\text{sol}}$	51.2 ± 0.6	52.9 ± 0.4	52.9 ± 0.5	46.6 ± 0.2	48.4 ± 0.4	47.4 ± 0.3	47.8 ± 0.3
$\mathrm{\Delta }{G}_{\text{MM/PBSA}}$	−21.5 ± 0.5	−19.9 ± 0.4	−20.5 ± 0.3	−22.2 ± 0.2	−21.2 ± 0.3	−20.7± 0.4	−21.0 ± 0.3
TΔSsolute	14.3	14.0	14.3	15.2	14.8	15.0	14.7
ΔGbind	−7.2	−5.9	−6.2	−7.0	−6.4	−5.7	−6.3
IC50a	5	38	28	7	22	66	25

All values are in kcal/mol. IC₅₀ values are in μM.

^aIC₅₀ values were obtained using the following relationship: ΔG_bind = RT ln IC₅₀.33, 34