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 |