Table 4.
Docking scores (*ΔGbind (kcal/mol)) and molecular interactions analysis between 3b, 4f, 4h, 4j, and 4o and the co-crystallized ligand 2-((4-bromo-3-[(diethylamino)sulfonyl]benzoyl)amino)benzoic acid within the active binding site of the E. faecalis FabH protein (3IL5.PDB) using AutoDock 4.2.
| Compounds | *ΔGbind (kcal/mol) | Hydrogen Bond Interactions |
Pi-Sigma | Pi-Sulfur | Hydrophobic Interaction | |
|---|---|---|---|---|---|---|
| Residues | Distances (Å) | |||||
| 3b | −9.36 | ARG42 and ASN280 | 3.07 and 2.91 | LEU194 and ILE256 | – | LEU161, PHE162, ILE223, ALA227, and ALA252 |
| 4f | −10.12 | HIS250, ASN280, and ASN280 | 2.56, 2.15, and 2.19 | LEU194 | MET218 | ARG42, VAL86, ALA116, CYS117, PHE147, LEU161, and ALA252 |
| 4h | −10.87 | ARG42, ASN253, and ASN253 | 3.02, 1.82, and 2.48 | LEU161, MET218, ILE22, and ALA252 | – | PHE162, LEU194, ARG221, ALA227, PHE312 |
| 4j | −9.97 | ARG42 and ASN253 | 2.91 and 1.84 | LEU161, MET218, and ALA252 | CYS117 | LEU161, PHE162, LEU194, MET218, ALA252, and PHE312 |
| 4o | −9.72 | ARG42 and ASN253 | 2.98 and 1.95 | LEU161 and ALA252 | CYS117 | CYS117, PHE162, LEU194, ALA227, ALA252, and PHE312 |
| Co-crystalized ligand | −8.45 | ARG42 and ASN280 | 2.36 and 2.99 | – | CYS117 | LEU161, ARG221, ILE223, PHE224, ALA227, ALA252, and PHE312 |