Table 6 Predicted binding energies and inhibitory potency (IC₅₀) of amoxicillin and ceftriaxone interacting with various β-Lactamase enzymes via molecular Docking.
Drug Target | Name of the compound | Binding Energy (K.cal/mol) | Predicted IC50 value |
|---|---|---|---|
TEM-1 | Amoxicillin | −8.41 | 686.08 nM |
Ceftriaxone | −6.42 | 19.81 μm | |
SHV-1 | Amoxicillin | −6.26 | 25.90 μm |
Ceftriaxone | −6.69 | 12.53 μm | |
CTX-M | Amoxicillin | −5.68 | 68.87 μm |
Ceftriaxone | −5.95 | 43.44 μm | |
OXA-1 | Amoxicillin | −7.85 | 1.75 μm |
Ceftriaxone | −7.14 | 5.81 μm | |
NDM-1 | Amoxicillin | −6.98 | 7.64 μm |
Ceftriaxone | −6.76 | 11.02 μm | |
AmpC β-lactamase | Amoxicillin | −7.32 | 4.29 μm |
Ceftriaxone | −7.92 | 1.56 μm |
