Table 1.
Molecular modeling of interaction energies corresponding to optimal configurations of RAABCD
| Parameter | Energy (kcal/mol)
|
||
|---|---|---|---|
| Before complexing (E1) | After complexing (E2) | Binding energy* (Ebinding = E1 − E2) | |
| Van der Waals | 116.230 | 105.446 | 10.784 |
| Electrostatics | 275.242 | 273.203 | 2.039 |
| Hydrogen bond | 3.735 | −3.364 | 7.099 |
| Stretch | 20.329 | 20.436 | −0.107 |
| Angle | 62.245 | 63.745 | −1.5 |
| Stretch bend | 3.179 | 3.105 | 0.074 |
| Dihedral | 48.907 | 46.481 | 2.426 |
| Improper torsion | 0.897 | 0.795 | 0.102 |
| Torsion stretch | −3.200 | −2.955 | −0.245 |
| Bend bend | 0.514 | 0.605 | −0.091 |
| Total energy | 528.0782 | 507.4965 | 20.5817 |
Note: *Binding energy was equal to the energy difference between the energy level before complexing and that after complexing.
Abbreviation: RAABCD, β-cyclodextrin molecular inclusion complexes containing rifaldazine.