Table 1.
Testing of structure‐based pharmacophore model for JEV NS3 helicase/NTPase inhibitors (1–7) and the results of virtual screening for JEV NS3 helicase/NTPase inhibitors (8–22)
| Compound number | Compound name | Fit value | Absolute energy | Number of hydrogen bond donors | Number of hydrogen bond acceptors | Pharmtype |
|---|---|---|---|---|---|---|
| 1 | – | 0.414 | 62.165 | 3 | 0 | 3 |
| 2 | – | 2.340 | 58.376 | 2 | 1 | 3 |
| 3 | TBBT | Not identified as a hit | ||||
| 4 | Nogalamycin | Not identified as a hit | ||||
| 5 | – | Not identified as a hit | ||||
| 6 | – | Not identified as a hit | ||||
| 7 | – | Not identified as a hit | ||||
| 10 | ZINC01590677 | 2.669 | 36.888 | 2 | 1 | 3 |
| 16 | ZINC05344670 | 2.638 | 87.903 | 3 | 0 | 3 |
| 14 | ZINC04887000 | 2.595 | 44.255 | 2 | 1 | 3 |
| 11 | ZINC11756980 | 2.444 | 114.204 | 2 | 2 | 4 |
| 12 | ZINC10674215 | 2.335 | 53.021 | 3 | 0 | 3 |
| 8 | ZINC07570349 | 2.334 | 31.737 | 3 | 1 | 4 |
| 9 | ZINC05339577 | 2.322 | 281.609 | 3 | 1 | 4 |
| 13 | ZINC06668757 | 2.249 | 41.631 | 3 | 1 | 4 |
| 18 | ZINC08566495 | 2.219 | 40.893 | 3 | 1 | 4 |
| 15 | ZINC00134670 | 2.174 | 29.364 | 1 | 2 | 3 |
| 21 | ZINC07570567 | 1.984 | 44.922 | 3 | 1 | 4 |
| 17 | ZINC07198995 | 1.856 | 29.837 | 3 | 0 | 3 |
| 20 | ZINC07570363 | 1.830 | 32.462 | 3 | 1 | 4 |
| 19 | ZINC01231723 | 0.993 | 35.251 | 3 | 2 | 5 |
| 22 | ZINC04413017 | 0.447 | 17.323 | 3 | 2 | 5 |