Table 1.
Free binding energy of SAHA and TSA - Homo sapiens Class II HDACs Complexes
| Free Binding Energy | ||||
|---|---|---|---|---|
| SAHA | TSA | |||
| Homo sapiens Class II HDACs | APBS (kJ/mol) | AutoDock (kcal/mol) | APBS (kJ/mol) | AutoDock (kcal/mol) |
| HDAC4 | -156.94 | -6.16 | -156.88 | -7.73 |
| HDAC5 | -171.77 | -7.44 | -128.50 | -8.19 |
| HDAC6 | -213.60 | -5.05 | -110.62 | -5.88 |
| HDAC7 | -203.21 | -7.42 | -144.92 | -9.28 |
| HDAC9 | -179.29 | -6.09 | -110.14 | -7.85 |
| HDAC10 | -263.15 | -6.72 | -170.79 | -7.98 |
Free binding energy of Homo sapiens Class II HDACs-SAHA and TSA complexes obtained under APBS and AutoDock calculations. APBS add intermolecular Colulombic contributions to get the total electrostatic contribution to the binding energy, whereas AutoDock only calculated the sum of the intermolecular energy and the ligand's internal energy.