Table 1.
Molecular docking results of compounds 3a–i against carbonic anhydrase I (PDB ID 1AZM).
| S/no. | Ligand | Binding affinity (k/mol) | Hydrogen bond (amino acid) | Residual interactions (amino acid) |
|---|---|---|---|---|
| 1 | 3a | −6.90 | Gln92 | His64, His67, Leu198, Phe91, Ala121, His94, His200, Val62 |
| 2 | 3b | −7.10 | Gln92 | Ala121, His64, His67, His94, Leu198, Phe91, His200, Val62 |
| 3 | 3c | −7.10 | Gln92 | Ala135, His200, His94, Ala121, Leu198, Phe91, Val62, Leu131 |
| 4 | 3d | −6.90 | Gln92 | Ala121, Leu141, Leu131, Ala135, Leu198, His200, His94, Phe91 |
| 5 | 3e | −7.50 | – | Leu131, Phe91 |
| 6 | 3f | −8.20 | – | Leu131, Phe91, Ala121, Leu198, His200, His94 |
| 7 | 3g | −7.30 | – | Leu131, Leu198, Phe91 |
| 8 | 3h | −7.0 | – | Leu198, His200, His94, Leu131, Phe91, Ala121 |
| 9 | 3i | −7.7 | – | Leu198, Gln92, Phe91 |