Table 7. Binding Affinity and Interaction of Isolated Compounds with the Target S. aureus PKa.
| residual amino acid interactions |
||||
|---|---|---|---|---|
| compound | affinity (kcal/mol) | H-bond | hydrophobic/Pi-cation/Pi-anion/Pi-alkyl interactions | van-der Walls interactions |
| 1 | –2.5 | |||
| 2 | –2.8 | |||
| 3 | –5.0 | Ser-362, Asn-369 | Leu-370 | |
| 4 | –5.2 | Ser-362 | Ile-361, Ala-358 | |
| 5 | –3.3 | |||
| 6 | –5.4 | Ser-345 | Ile-361, His-365 | |
| 7 | –5.9 | Ser-362, Asn-369, His-365 | ||
| 8 | –5.5 | Ser-362, Thr-366, His-365*, Thr-353* | ||
| 9 | –5.0 | Ser-362, Thr-366, Thr-353, Ser-354 | ||
| Cipro | –4.9 | Ser-362, Thr-366, Asn-369 | Ile-361 | His-365 |
a
Carbon hydrogen bond.