Table 1.
Molecular docking parameters of the selected compounds binding affinity with the modeled HEV-helicase.
| No. | Compounds (PubChem ID) | AD Vina (Kcal/mol) | GOLD Score | X-Score (Kcal/mol) | Hydrogen bonds | Range (Å) |
|---|---|---|---|---|---|---|
| 1 | BTB07890 | -7.3 | 86.09 | -9.40 | Gly16, Ser17, Gly18 | 1.7-2.25 |
| 2 | JFD02650 | -8.9 | 80.15 | -9.05 | Gly13, Gly16, Ser17, Gly91, Arg125 | 2-2.4 |
| 3 | CDO7424 | -6.9 | 87.33 | -8.77 | Gly16, Ser17, Gly18 | 1.7-3.1 |
| 4 | SPB07861 | -8.0 | 83.24 | -9.08 | Gly13, Gly16, Gly91, Arg214 | 1.3-2.2 |
| 5 | HTS03126 | -8.8 | 80.63 | -8.56 | Gly16, Ser17, Arg125 | 1.2 |
| 6 | RDR03130 | -7.7 | 85.27 | -7.06 | Gly16, Ser17, Arg125, Thr185, Arg214 | 1.4-2.8 |
| 7 | HTS11136 | -7.0 | 82.08 | -8.34 | Gly16, Ser17, Gly18, Gly91, Arg214 | 1.5-2.4 |
| 8 | JFD02375 | -8.2 | 83.29 | -8.45 | Gly16, Ser17, Glu68, Arg214 | 1.6-3.1 |
| 9 | KM07751 | -8.3 | 80.57 | -9.44 | Gly16, Ser17, Arg214 | 1.2-1.9 |
| 10 | RJC03167 | -7.6 | 81.82 | -8.70 | Gly16, Ser17, Arg125 | 1.8-2.2 |