Table 6.
Binding energy values for each conformation generated by the blind molecular docking for the β-caryophyllene. As a reference in this work, the A740003 allosteric site is named site 1, and the ATP binding site is named site 2. In addition, a few confirmations were docked in aleatory non-pocket positions in the P2XR, which were not considered a potential binding site.
| Conformation | Energy kcal/mol | Binding Site |
|---|---|---|
| 1 | −8.9 | 1 |
| 2 | −8.9 | 1 |
| 3 | −7.9 | 1 |
| 4 | −7.6 | - |
| 5 | −7.2 | 1 |
| 6 | −7.0 | - |
| 7 | −7.0 | 1 |
| 8 | −6.8 | 1 |
| 9 | −6.8 | 1 |
| 10 | −6.8 | 1 |
| 11 | −6.7 | 1 |
| 12 | −6.7 | 1 |
| 13 | −6.7 | - |
| 14 | −6.7 | - |
| 15 | −6.6 | 1 |
| 16 | −6.6 | - |
| 17 | −6.4 | - |
| 18 | −6.4 | 1 |
| 19 | −6.4 | 1 |
| 20 | 6.3 | - |