Table 3.
Docking Scores (kcal/Mol) of the 14 Tested Compounds, Paritaprevir, and Ribavirin 5ʹ-Triphosphate Against Full-Length HCV NS3-4A Protease–Helicase (4A92), HCV NS3/NS4A Protease (3P82), and HCV NS3 Helicase (4WXR)
| S-Score | |||
|---|---|---|---|
| 4A92 | 3P82 | 4WXR | |
| Methyl 2-methoxyhexadecanoate | −5.07427 | −4.75656 | −5.51035 |
| Icrinol A | −5.34033 | −5.30877 | −5.47285 |
| 6-hydroxymanzamine A | −5.49333 | −5.37674 | −6.26323 |
| Pyrinodemin D | −6.98161 | −5.14564 | −7.64613 |
| 7-methyl-6-hexadecenoic acid | −5.09503 | −4.49901 | −5.4961 |
| Amphimedine | −5.51757 | −4.60604 | −5.1061 |
| Amphimedoside C | −5.84524 | −5.22292 | −5.84337 |
| Keramaphidin B | — | — | — |
| 20-hepacosenoic acid | −5.31298 | −5.68273 | −5.73547 |
| 3,4-dihydro-6-hydroxymanzamine A | −6.25434 | −5.9257 | −6.62751 |
| 3,4-dihydromanzamine A, J N-oxide | −6.26893 | −4.72766 | −5.56533 |
| Nakinadine B | −6.4761 | −6.17759 | −6.80996 |
| 11,15-icosadienoic acid | −5.61213 | −4.6286 | −5.78322 |
| Manzamine D | −5.62775 | −5.10746 | — |
| Paritaprevir | −5.95468 | — | |
| Ribavirin 5ʹ-triphosphate | −5.94529 | ||