Table 2 Molecular docking results of compounds synthesized against E. coli DNA gyrase B (PDB ID:6F86)
Compounds | Affinity (kcal/mol) | H-bonds | Amino acid interactions | |
|---|---|---|---|---|
Hydrophobic/Pi-cation/Pi-anion/ Pi-alkyl interactions | Van der Waals interactions | |||
4 | − 6.1 | Asp-73, Gly-77, Thr-165 | Asn-46, Ile-94, Ile-78, Ala-47 | Arg-76, Pro-79 |
5 | − 6.3 | Asp-73, Gly-77, Thr-165 | Asn-46, Ile-94, Ile-78, Ala-47 | Glu-50, Ala-47, Arg-76, Pro-79 |
6 | − 6.5 | Asp-73, Gly-77, Thr-165 | Asn-46, Ile-94, Ile-78, Ala-47 | Val-43, Glu-50 |
7 | − 6.4 | Asp-73, Asn-46, Gly-77 | Ile-78, Pro-79, | Ala-47, Thr-165, Glu-50, Gly-50, Arg-76 |
8 | − 6.2 | Asn-46 | Glu-50, Ile-78, Pro-79 | Asp-73, Ala-47, Arg-76, Gly-77, Gly-75, Thr-165 |
9 | − 6.3 | Asp-73, Asn-46, Glu-50, Thr-165 | Ile-78, Ile-94, Gly-77 | Gly-75, Val-167 |
10 | − 7.2 | Asn-46 | Ala-47, Glu-50, Asp-73, Thr-165, Gly-77, Arg-76 | Asp-49, Val-43 |
15 | − 6.2 | Asp-73, Gly-77, Thr-165 | Asn-46, Ile-94, Ile-78, Ala-47 | Pro-79, Arg-76, Gly-75 |
16 | − 6.0 | Asp-73, Asn-46, Thr-165 | Glu-50, Arg-76, Ile-78 | – |
Ciprofloxacin | − 7.2 | Asp-73, Arg-76, Thr-165 | Glu-50, Gly-77, Ile-78, Asn-46 | Ala-47 |