Table 2.

Calculated binding free energies (kcal/mol) and RMSD (Å) of the firsts ranked Autodock Vina poses of thermolysin complexes.

Ligand	Docking Poses
	Dock-1		Dock-2		Dock-3		Dock-4
	Binding	RMSD	Binding	RMSD	Binding	RMSD	Binding	RMSD
$\mathbf{Lig}-\mathbf{5}\mathbf{H}\mathbf{9}$a	−9.2	1.67	−9.2	1.83	−9.2	1.04	−9.1	1.13
Lig-783	−7.9	0.97	−7.9	0.82	−7.9	0.97	−7.6	0.85
Lig-1022	−7.1	0.32	−7.1	0.61	−7.0	1.00	−6.9	0.93
Lig-1392	−7.2	0.36	−7.1	0.28	−7.0	0.82	−7.0	0.77
Lig-2177	−8.5	2.43	−8.5	2.26	−8.3	1.39	−8.0	1.41
Lig-3444	−8.4	3.22	−8.3	4.51	−8.3	4.64	−8.1	5.09
Lig-6199	−7.0	3.16	−7.0	3.17	−6.8	3.05	−6.5	3.09

^aThe N-[(S)-([(benzyloxy) carbonyl]amino methyl)(hydroxy) phosphoryl]-L-leucyl-4-methyl-L-leucine (5H9) was re-docked with the same docking procedure of the ligand studied.