Table 3.
Rescoring of the selected docking poses of 4-methyl ether isoliquiritigenin (compound 7) and 3,2’,4’-trihydroxy-4-methoxychalcone (compound 8) using Autodock 4.2.6.
| Cpd. | Vdw + Hbond Energy (kcal/mol) [1] | Electrostatic Energy (kcal/mol) [2] | Desolvation Energy (kcal/mol) [3] | Intermolecular Energy (kcal/mol) [4] | Total Internal Energy (kcal/mol) [5] | Torsional Free Energy (kcal/mol) [6] | Unbound System’s Energy (kcal/mol) [7] | Estimated Free Energy of Binding (kcal/mol) [4 + 5+6-7] |
|---|---|---|---|---|---|---|---|---|
| 7 | −8.31 | 0.17 | 2.77 | −5.36 | −0.40 | 1.79 | 0.00 | −3.97 |
| 8 | −8.39 | 0.20 | 2.70 | −5.49 | −0.67 | 2.09 | 0.00 | −4.07 |
| Δ | 0.08 | 0.03 | 0.07 | 0.12 | 0.27 | 0.30 * | 0.00 | 0.10 |
The lower energy between the two compounds is highlighted in black, and the asterisk indicates the largest difference between the two chalcones.