Table 4.
Lowest binding energy (BE), predicted Ki and pKi for TZ and its photoproducts interaction with S. aureus proteins involved in cell wall biosynthesis or cell division.
| Protein | PBP2a | ||||
|---|---|---|---|---|---|
| Photoproduct | Thioridazine | Mesoridazine | Sulforidazine | Thioridazine-5-sulfoxide | Thioridazine N-desmethyl |
| Lowest BE (kcal/mol) | − 7 | − 8.6 | − 8.3 | − 7.3 | − 6.9 |
| Predicted Ki (nM) | 6500 | 474 | 746.8 | 4100 | 7400 |
| Predicted pKi | 5.1 | 6.3 | 6.1 | 5.3 | 5.1 |
| Protein | PBP3 | ||||
|---|---|---|---|---|---|
| Photoproduct | Thioridazine | Mesoridazine | Sulforidazine | Thioridazine-5-sulfoxide | Thioridazine N-desmethyl |
| Lowest BE (kcal/mol) | − 7.1 | − 9.0 | − 9.2 | − 8.2 | − 7.5 |
| Predicted Ki (nM) | 5470 | 248.46 | 171.3 | 939.9 | 2900 |
| Predicted pKi | 5.2 | 6.6 | 6.7 | 6 | 5.5 |
| Protein | FtsA | ||||
|---|---|---|---|---|---|
| Photoproduct | Thioridazine | Mesoridazine | Sulforidazine | Thioridazine-5-sulfoxide | Thioridazine N-desmethyl |
| Lowest BE (kcal/mol) | − 6.8 | − 6.6 | − 8.9 | − 6.4 | − 6.3 |
| Predicted Ki (nM) | 8850 | 12770 | 286.5 | 18000 | 20100 |
| Predicted pKi | 5 | 4.8 | 6.5 | 4.7 | 4.6 |