Table 4 Docking score and calculation of free binding energies with 10 different poses.
Binding poses | Docking score (Kcal/mol) | MMPBSA score (free binding energy-Kcal/mol) | MMGBSA score (free binding energy-Kcal/mol) |
|---|---|---|---|
1 | − 10.83 | − 31.67 | − 4.3 |
2 | − 7.28 | − 31.98 | − 3.6 |
3 | − 6.94 | − 32.45 | − 3.8 |
4 | − 6.7 | − 34.67 | − 2.5 |
5 | − 6.67 | − 31.5 | − 5.4 |
6 | − 6.64 | − 32.8 | − 7.4 |
7 | − 6.63 | − 34.12 | − 4.2 |
8 | − 6.62 | − 30.5 | − 4.4 |
9 | − 5.99 | − 32.7 | − 4.5 |
10 | − 5.23 | − 34.7 | − 4.8 |
