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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

From: Potential therapeutic target identification in the novel 2019 coronavirus: insight from homology modeling and blind docking study

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