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Table 5 Re-docking and docking results of wild type and mutated with most active and least active compounds

From: A combined 3D-QSAR and docking studies for the In-silicoprediction of HIV-protease inhibitors

PDB ID

Resolution

Type

RMSD

3EKV

1.75

Wild

1.36

3NU9

1.85

Mutated

1.22

Docking of most and least potent compounds

Docked Comp.

PDB ID

Gold-Score

Chem-Score

32 (Highly active)

3EKV

81.63

23.86

3NU9

72.54

22.2

46 (Least active)

3EKV

78.11

14.82

3NU9

55.68

14.1