Table 2.
Docking results of synthesized compounds within the binding pocket of the α-glucosidase
| Compounds | Glide score | Type of interaction | Moiety | Residue |
|---|---|---|---|---|
| 7a | − 5.690 |
Pi-pi-stacked Pi-pi-stacked Pi-pi-stacked Pi-pi-stacked -bound |
Phenyl Phenyl Phenyl Quinoxaline Amide |
Trp376 Trp481 Phe649 Phe525 Asp282 |
| 7b | − 5.520 |
Salt bridge Pi-pi-stacked Pi-pi-stacked H-bound |
Nitro Nitrophenyl Nitrophenyl Amide |
Asp282 Trp481 Phe525 Asp282 |
| 7c | − 5.756 |
Aromatic H-bound Aromatic H-bound Aromatic H-bound Aromatic H-bound H-bound |
Phenyl Phenyl Phenyl Quinoxaline Quinoxaline |
Asp404 Asp518 Asp616 Trp481 Asp282 |
| 7d | − 5.175 |
Aromatic H-bound Aromatic H-bound Aromatic H-bound Aromatic H-bound H-bound |
Phenyl Phenyl Quinoxaline Quinoxaline Quinoxaline |
Asp404 Asp616 Trp481 Asp518 Asp282 |
| 7e | − 5.802 |
Aromatic H-bound Aromatic H-bound Aromatic H-bound Aromatic H-bound H-bound |
Phenyl Phenyl Quinoxaline Quinoxaline Quinoxaline |
Asp404 Asp616 Trp481 Phe525 Trp481 |
| 7f | − 5.173 |
Aromatic H-bound Aromatic H-bound Aromatic H-bound Pi-cation Aromatic H-bound H-bound |
Phenyl Phenyl Phenyl 4-Clphenyl Quinoxaline Amide |
Asp518 Asp616 Phe649 Arg600 Asp282 Asp282 |
| 7g | − 3.516 |
H-bound Aromatic H-bound |
Amide 4-meophenyl |
Asp282 Trp516 |
| 7h | − 5.681 |
Aromatic H-bound Aromatic H-bound Aromatic H-bound Pi-cation H-bound |
Phenyl Nitrophenyl Nitrophenyl Nitrophenyl Amide |
Trp618 Asp616 Trp481 Asp616 Asp282 |
| 7i | − 5.360 |
Aromatic H-bound Aromatic H-bound Halogen Pi-cation Pi-cation H-bound |
Phenyl Phenyl Chlorophenyl Nitrophenyl Nitrophenyl Amide |
Trp481 Trp481 Trp481 Asp518 Asp616 Asp282 |
| 7j | − 3.641 |
H-bound H-bound |
Amide OH |
Asp282 Asp404 |
| 7k | − 2.207 | H-bound | Phenyl | Asp616 |
| 7l | − 4.028 |
H-bound H-bound |
Amide Amide |
Asp282 Ala284 |
| 7m | − 4.763 |
Pi-cation Pi-pi- stacked Pi-pi- stacked |
NO2 Quinoxaline Quinoxaline |
Arg281 Phe525 Trp481 |
| 7n | − 3.886 |
Pi-cation Pi-pi- stacked Pi-pi- stacked |
H-bound Quinoxaline Quinoxaline |
Ars282 Phe649 Trp376 |
| 7o | − 5.493 |
H-bound H-bound Salt bridge Pi-pi- stacked Pi-pi- stacked Aromatic H-bound |
Amide Amide Amide Thiophene Quinoxaline Phenyl |
Arg411 Arg411 Arg411 Trp481 Trp481 Asp616 |
| Acarbose | − 6.143 |
H-bound Salt bridge H-bound H-bound |
OH NH OH OH |
Asp616 Asp616 Asp518 Phe525 |