Table 5 Here, the docking results of lopinavir and ritonavir against the template and target protein are shown. The binding of ritonavir to the template protein produced the highest number of inter model hydrogen bonds while the binding of lopinavir to the target protein formed polar interaction with three residues at the active site as compared to the two formed by the other interactions
S/N | HIV protease inhibitors | Canonical SMILES | Proteins | Polar interactions | Inter model hydrogen bonds | Docking score (Kcal/mol) |
|---|---|---|---|---|---|---|
1 | Lopinavir | CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O | Template | GLN-110, PHE-294 | 16 | − 8.1 |
Target | GLN-110, THR-292, PHE-294 | 19 | − 8.3 | |||
2 | Ritonavir | CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O | Template | GLN-110, SER-158 | 20 | − 6.7 |
Target | THR-292, PHE-294 | 19 | − 7.8 |