Table 4.
Molecular interaction of compounds with DNA gyrase of bacteria binding affinity scores, molecular interaction and bond length.
| Compound | Substituents | Bond Length (Ao) | Binding Affinity (k.cal/mol) | DNA gyrase binding site (residue) |
|---|---|---|---|---|
| 6a | N-methyl piperazine | 2.93, 3.20, 3.46, 3.23, 2.93, 3.75 | -7.30 | ASP 87, ASP 87, SER 116, ALA 117, ASP 87, ARG 91 |
| 6b | Dimethylamine | 2.95, 4.94 | -6.90 | ARG 91, GLY 114 |
| 6c | Piperidone | 3.50, 4.42 | -7.12 | SER 116, ARG 91 |
| 6d | 4-F-Benzylamine | 3.08, 3.36, 3.96, 3.56 | -7.23 | GLN 94, ALA 117, ASP 87, ASP 87 |
| 6e | Cyclopropylamine | 3.62, 3.73 | -6.80 | ASP 87, ASP 87 |
| 6f | Indole-3-ethanamine | 3.04, 3.11, 2.97, 3.39 | -7.57 |
GLN 94, ALA 117 ASP 87, ASP 87 |
| 6 g | Thiomorpholine | 4.35 | -6.64 | GLY 114 |
| Streptomycin | 2.72, 2.93, 2.81, 3.17, 2.93, 2.97 | -7.38 | GLY 114, ASP 87, SER 111, ASP 115, PHE 96, GLN 94 | |
| Ciprofloxacin | 3.49 | -5.10 | ARG 91 | |
| Tetracycline | 3.40, 3.09, 2.86 | -5.80 | PHE 96, GLN 94, ARG 91 | |
| Chloramphenicol | 3.01, 3.12 | -5.73 | ALA 117, ARG 91 |