Table 3.

Binding free energy analysis of compounds. The analysis is based on 1000 frames from simulation trajectories and presented as net values of complex, receptor and ligand. The unit of energy values given is kcal/mol.

Energy Parameter	Top-1 Complex	Top-2 Complex	Top-3 Complex
MM\GBSA
Van der Waal energy	−38.10	−25.34	−29.87
Electrostatic energy	−18.00	−16.80	−15.20
Polar energy	21.96	17.99	19.33
Non polar energy	−5.61	−6.40	−6.77
Total gas phase	−56.1	−42.14	−45.07
Total solvation	16.35	11.59	12.56
Net energy	−39.75	−30.55	–32.51
Entropy energy	1.34	3.6	5.04
MM\PBSA
Van der Waal energy	−38.10	−25.34	−29.87
Electrostatic energy	−18.00	−16.80	−15.20
Polar energy	28.36	15.22	17.41
Non polar energy	−6.87	−6.24	−4.62
Total gas phase	−56.1	−42.14	−45.07
Total solvation	21.49	8.98	12.79
Net energy	−34.61	–33.16	–32.28
Entropy energy	2.65	−1.54	0.15