Table 4. Thermodynamic Parameters for Different Types of Binding Obtained from the Docking Studya.
| sl | name | ΔG (kcal/mol) | ΔGcon (kcal/mol) | ΔSASA (Å)2 | ΔGhyd (kcal/mol) | ΔCp (cal/mol K) |
|---|---|---|---|---|---|---|
| 1 | intercalation in the pdb crystal | –9.06 | 1.87 | 482 | 10.60 | 132.55 |
| 2 | intercalation in the build sequence | –8.02 | 2.1 | 457 | 10.05 | 125.675 |
| 3 | groove binding build sequence | –7.34 | 0.9 | 637 | 14.01 | 175.175 |
| 4 | DNA groove binding after intercalation | –6.34 | 2.2 | 519 | 11.41 | 142.725 |
| 5 | DNA intercalation after groove bindingb | –8.93 | 1.2 | 634 | 13.95 | 174.35 |
a
All the values taken from the probable value corresponding to lowest rmsd.
b
Closer to the experimental value.