Table 2 Comparison of free energy of binding between mutant type of NA with oseltamivir and virtual compounds obtained from traditional Chinese medicine database
S.No | Ligand informations | Free energy of binding, ΔG (kcal/mol) | |||||||
|---|---|---|---|---|---|---|---|---|---|
| Â | Â | Wild type NA-Ligand complex | Mutant type NA-Ligand complex | ||||||
| Â | Â | Docking 1 | Docking 2 | Docking 3 | Avg | Docking 1 | Docking 2 | Docking 3 | Avg |
1 | Oseltamivir | -8.62 | -8.43 | -8.22 | -8.42 | -7.72 | -7.54 | -7.21 | -7.49 |
2 | Neogleucobrassicin | -10.48 | -10.26 | -10.37 | -10.37 | -8.5 | -8.53 | -8.72 | -8.58 |
3 | Acanthoglabrolide | -6.45 | -6.38 | -6.43 | -6.42 | -7.22 | -7.19 | -6.98 | -7.13 |
4 | AllylPropyldisulfide | -6.54 | -6.76 | -6.84 | -6.713 | -6.45 | -6.434 | -6.36 | -6.414 |
5 | Allyl monosulfide | -6.04 | -6.25 | -6.534 | -6.27 | -6.0 | -6.0 | -6.0 | -6.14 |