Table 5. Binding Scores, Amino Acid Interactions, as Well as RMSD Values of the Afforded Compounds and the Co-crystallized Inhibitor (Ciprofloxacin) at S. aureus Gyrase-DNA Complex Target Protein.
| comp. no | S score (kcal/mol) | RMSD (Å) | interactions | distance (Å) |
|---|---|---|---|---|
| 5 | –6.52 | 2.06 | GLY1082/pi-H | 3.65 |
| 6a | –7.37 | 1.69 | ASP437/H-donor | 3.46 |
| DG9/H-donor | 3.39 | |||
| GLU435/H-donor | 3.15 | |||
| DG9/pi-pi | 4.00 | |||
| 6b | –7.73 | 1.67 | ASP437/H-donor | 3.46 |
| GLU435/H-donor | 3.11 | |||
| DG9/pi-pi | 3.90 | |||
| 7a | –6.81 | 1.25 | ASP437/H-donor | 3.45 |
| DG9/H-donor | 3.54 | |||
| DG9/pi-pi | 3.87 | |||
| 7b | –7.17 | 1.27 | GLU435/H-donor | 3.08 |
| GLU435/pi-H | 4.41 | |||
| DG9/pi-pi | 3.85 | |||
| 7c | –7.41 | 1.21 | ASP437/H-donor | 3.17 |
| GLU435/H-donor | 3.68 | |||
| DG9/pi-pi | 3.86 | |||
| 7d | –6.95 | 1.22 | DG9/pi-pi | 3.70 |
| 7e | –7.29 | 1.02 | ASP437/H-donor | 3.21 |
| ALA439/pi-H | 3.59 | |||
| DG9/pi-pi | 3.89 | |||
| 8 | –7.48 | 1.52 | DG9/H-donor | 3.35 |
| DG9/pi-pi | 3.78 | |||
| 9 | –6.80 | 1.68 | DG9/H-donor | 3.43 |
| ASP437/H-donor | 3.42 | |||
| GLY436/pi-H | 4.06 | |||
| DG9/pi-pi | 3.84 | |||
| 10 | –6.30 | 1.15 | SER1084/H-acceptor | 3.31 |
| 11 | –6.37 | 1.24 | ALA439/pi-H | 4.02 |
| 12 | –6.36 | 1.63 | ASP437/H-donor | 3.44 |
| 13 | –6.36 | 1.86 | ASP437/H-donor | 3.21 |
| DG9/pi-pi | 3.46 | |||
| DG9/pi-pi | 3.80 | |||
| 14 | –6.37 | 1.25 | DG9/H-donor | 3.01 |
| DT10/H-acceptor | 3.34 | |||
| DG9/pi-pi | 3.51 | |||
| DG9/pi-pi | 3.73 | |||
| cipro | –7.29 | 0.78 | GLU477/H-donor | 3.39 |
| SER1084/H-acceptor | 2.98 | |||
| SER1084/H-acceptor | 2.72 | |||
| ASP1083/H-acceptor | 2.96 | |||
| GLU477/ionic | 3.99 | |||
| DG9/pi-pi | 3.99 | |||
| DG9/pi-pi | 3.85 |