Calculated docking scores and average MM-GBSA binding energies for compounds 13 and 14 against HCV targets throughout 25 ns MD simulations.

Compound name	Docking score (kcal mol−1)	MM-GBSA binding energy (ΔGbinding) (kcal mol−1)
Protease
13	−7.0	−30.0
14	−5.8	−7.4
LGP	−11.6	−44.1
Polymerase
13	−9.5	−45.4
14	−9.3	−42.5
YAK	−9.6	−40.6
Helicase
13	−7.3	−23.7
14	−7.4	−41.6
2T9	−7.5	−30.9
Allosteric
13	−7.8	−32.1
14	−10.1	−66.4
4VA	−9.0	−43.2