Table 1.

The Autodock binding affinities for each selected conformation, and end-state free energies of the molecular dynamics simulations.

	Autodock Binding Affinity (kcal/mol)	Average End-State Free Energy (kcal/mol)
Compound 4	−7.5	−27.18 ± 0.65
Compound 6	−7.7	−30.08 ± 1.12
SAHA	−6.7	−27.82 ± 0.51