The top-ranked docking scores of the isolated and dereplicated compounds (1–14) with HCV Protease, Polymerase, Helicase, and Protease-helicase allosteric binding site compared to the co-crystallized ligands.

Ligand	Binding affinity ΔG (kcal mol−1)
	Protease (6NZT)	Polymerase (3H2I)	Helicase (4OKS)	Protease–helicase allosteric (4B73)
1	−5.1	−5.50	−4.9	−5.44
2	−4.1	−4.5	−4.1	−4.28
3	−6.0	−6.3	−5.5	−6.3
4	−4.2	−4.3	−4.2	−4.8
5	−6.1	−6.2	−5.6	−6.0
6	−5.8	−6.6	−5.6	−6.7
7	−5.7	−6.2	−5.6	−6.1
8	−6.0	−6.1	−5.7	−6.0
9	−5.5	−6.5	−5.8	−6.4
10	−6.4	−6.9	−6.5	−8.2
11	−6.4	−7.5	−6.4	−7.8
12	−5.6	−7.3	−7.1	−7.2
13	−7.0	−9.5	−7.3	−7.8
14	−5.8	−9.3	−7.4	−10.1
Co-crystallized ligand	−11.6 (0.7)	−9.6 (0.5)	−7.5 (0.3)	−9.0 (0.9)