Table 5.
Levels of estimated factors for induced conformations of HIV-1 PR
| Descriptor |
Non-optimum
level a |
Optimum level b | Estimated for IHPV system | Significance% of the estimated descriptor for IHPV system |
|---|---|---|---|---|
| AutoDock binding affinity (kcal/mol) | -6.64 | -9.25 | -7.83 | 45.6 |
| Number of lipophilic interacted residues | 11 | 23 | 19 | 66.7 |
| Number of H-bond interactions | 1 | 6 | 4 | 60 |
| RMSD of enzyme from reference structure c (kcal/mol) | 0.87 e | 0 | 0.38 | 56.3 |
| ∆Einstability d of docked ligand conformation (kcal/mol) | 109.50 f | 0 | 88.07 | 21.4 |
a
The worst achieved scores within the docked Amprenavir/HIV-1 PR systems (Table 4)
b
The best achieved scores within the docked Amprenavir/HIV-1 PR systems (Table 4) except for last two records that are the generally accepted best scores.
c
Reference structure is the apo form of HIV-1 PR (PDB code: 3IXO).
d
∆E instability = Etop-ranked docked – Eoptimized conformation
e, f
Minimum level of these two descriptors is not translated into the lowest level, but it means the most inappropriate condition.