Table 1.
MOE score of hP2X3 protein and sinomenine (kcal/mol)
| Mode/rank | Affinity (kcal/mol) | Dist from RMSDa lb | Best mode RMSE ub |
|---|---|---|---|
| 1 | −7.5 | 0.000 | 0.000 |
| 2 | −7.4 | 2.897 | 5.401 |
| 3 | −7.4 | 2.540 | 3.927 |
| 4 | −7.4 | 3.105 | 5.127 |
| 5 | −7.4 | 2.484 | 5.206 |
| 6 | −7.0 | 25.976 | 28.089 |
| 7 | −6.8 | 25.454 | 27.574 |
| 8 | −6.7 | 25.058 | 27.035 |
| 9 | −6.5 | 24.963 | 27.091 |
Explanation: The predicted binding affinity is in kilocalories per mole (energy)The docking energy in the 9 best sites are greater than -6kcal/mol, indicates a good docking effect between sinomenine and P2X3 receptor.
aRMSD values are calculated relative to the best mode and use only movable heavy atoms.RMSD matches each atom in one conformation with the closest atom of the same element type in the other conformation. Two variants of RMSD metrics are provided, RMSD lower bound (RMSD/lb) and RMSD upper bound (RMSD/ub), differing on how the atoms are matched in the distance calculation