Table 3: Binding affinity and binding interactions of synthesized compounds.
| Ligand |
Binding Affinity (KJ/mol) |
Interacting Residues |
| TRP58 |
TRP59 |
TYR62 |
GLN63 |
THR163 |
LEU165 |
ARG195 |
ASP197 |
GLU233 |
HIS299 |
ASP300 |
| 1a |
-6.8 |
- |
Pi-Pi |
Pi-Pi |
- |
- |
- |
- |
- |
- |
- |
- |
| 1b |
-6.3 |
- |
- |
Pi-Pi |
- |
- |
Pi-Alkyl |
H-Bond |
- |
- |
|
Pi-Anion |
| 1c |
-6.5 |
Pi-Sulphur |
- |
Pi-Pi |
- |
H-Bond |
Pi-Alkyl |
H-Bond |
H-Bond |
- |
Pi-Sulphur |
- |
| 1d |
-6.3 |
Pi-Sulphur |
|
Pi-Pi |
- |
- |
Pi-Alkyl |
H-Bond |
H-Bond |
- |
Pi-Sulphur |
- |
| 1e |
-7.0 |
Pi-Sulphur |
|
- |
- |
- |
Pi-Alkyl |
- |
- |
- |
- |
- |
| 1f |
-6.6 |
Pi-Sulphur |
|
Pi-Pi |
H-Bond |
- |
Pi-Alkyl |
H-Bond |
H-Bond |
- |
- |
- |
| 1g |
-6.8 |
Pi-Sulphur |
|
Pi-Pi |
- |
H-Bond |
Pi-Alkyl |
H-Bond |
H-Bond |
- |
Pi-Sulphur |
- |
| 2a |
-7.2 |
Pi-Sulphur |
Pi-Pi |
Pi-Pi |
- |
- |
Pi-Alkyl |
H-Bond |
Pi-Anion |
- |
Pi-Sulphur |
Pi-Anion |
| 2b |
-6.9 |
Pi-Sulphur |
- |
Pi-Pi |
- |
- |
Pi-Alkyl |
H-Bond |
- |
H-Bond |
Pi-Sulphur |
Pi-Anion |
| 2c |
-7.0 |
Pi-Sulphur |
- |
Pi-Pi |
- |
H-Bond |
- |
H-Bond |
Pi-Anion |
H-Bond |
Pi-Sulphur |
Pi-Anion |
| 2d |
-7.0 |
Pi-Sulphur |
|
Pi-Pi |
- |
- |
Pi-Alkyl |
H-Bond |
Pi-Anion |
H-Bond |
Pi-Sulphur |
Pi-Anion |