Table 5.
Docking scores (*ΔGbind in kcal/mol) and a molecular interaction analysis were performed between 4i, 4k, 4m, and 4n and the co-crystallized ligand (cefotaxime) within the active binding site of the enzyme K. pneumoniae carbapenemase 2 (KPC-2) (PDB ID 5UJ3) using AutoDock 4.2.
| Compounds | *ΔGbind (kcal/mol) | Hydrogen Bond Interactions |
Pi-Sigma | Pi-Sulfur | Pi-Cation | Ionic bond | Hydrophobic Interaction | |
|---|---|---|---|---|---|---|---|---|
| Residues | Distances (Å) | |||||||
| 4i | −8.31 | LYS73, SER130, and SER130 | 2.08, 2.11, and 2.11 | – | ASN132 and GLU166 | ARG220 | – | TRP105 |
| 4k | −8.12 | SER130 and ASN132 | 2.48 and 1.86 | THR216 and THR237 | – | – | – | TRP105 and LEU167 |
| 4m | −10.67 | SER70, LYS73, SER130, SER130, THR237 | 1.96, 2.24, 2.30, 2.35, and 3.09 | TRP105 | ASN132 | ARG220 | – | TRP105 and LEU167 |
| 4n | −8.97 | SER130, ASN132, and THR237 | 2.59, 2.71, and 2.31 | THR216 and THR237 | TRP105 | – | – | TRP105 and VAL240 |
| Co-crystalized ligand | −10.19 | SER70, SER130, SER130, THR23, THR23, and THR237 | 2.96, 3.06, 2.42, 2.68, 2.52, and 3.20 | – | TRP105 | – | LYS73, ARG220, and LYS234 | TRP105 |