Table 8. Interaction Index for the Active Compounds—DNA-Gyrase Enzyme Complex.
| compound | ligand moiety | residue | interaction type, count |
|---|---|---|---|
| 4g | oxygen of quinoline methoxy | chain B: Arg458 | 1 H-bond |
| N2 of hydrazone | Ser1085 | 1 H-bond | |
| chlorine of quinoline | chain D: Arg1122 | 1 halogen bond | |
| thiazole ring | chain E: DG6 | 1 π–π stacking | |
| thiazole ring | DG7 | 1 π–π stacking | |
| N of quinoline ring | chain G: DG9 | 1 H-bond | |
| chlorine of quinoline | DG9 | 1 halogen bond | |
| quinoline ring | DG9 | 4 π–π stackings | |
| N1 of hydrazone | Mn2000 | 1 metal chelate | |
| N of thiazole | Mn2000 | 1 metal chelate | |
| 4m | chlorine of quinoline | chain B: Lys417 | 1 halogen bond |
| N1 of hydrazone | Asp437 | 1 H-bond | |
| quinoline ring | Arg458 | 2 π–cation interactions | |
| naphthalene ring | chain G: DG9 | 3 π–π stackings | |
| naphthalene ring | chain H: DA13 | 2 π–π stackings |