Table 2.
MM-PBSA binding free energies of hDHODH with compound silibinin, silychristin B, 27-O-β-D-glucopyranosyl viscosalactone B and brequinar between 80 and 100 ns.
| Parameters Energy (kJ/mol) |
Enzyme-ligand complexes | |||
|---|---|---|---|---|
| hDHODH Silibinin |
hDHODH Silychristin B |
hDHODH 27-O-β-D-glucopyranosyl viscosalactone B |
hDHODH Brequinar |
|
| Van der Waals | − 198.722 ± 11.498 | − 210.019 ± 17.584 | − 246.627 ± 14.617 | − 214.310 ± 11.383 |
| Electrostatic | − 29.094 ± 10.789 | − 46.316 ± 15.693 | − 19.761 ± 8.491 | − 21.325 ± 9.576 |
| Polar solvation | 158.823 ± 13.401 | 179.313 ± 17.302 | 167.251 ± 14.991 | 142.130 ± 17.439 |
| SASA | − 22.875 ± 1.205 | − 22.794 ± 1.221 | − 28.762 ± 1.183 | − 21.966 ± 0.791 |
| Binding free | − 91.867 ± 12.201 | − 99.817 ± 17.426 | − 127.899 ± 16.599 | − 115.470 ± 13.216 |