Table 4 Binding mode and molecular interactions of the selected hits.
Compounds | Interactions Type | Binding Pocket | 3-D ligand interaction |
|---|---|---|---|
Oxyacanthine | Pi-cation, Charge-charge Positive-Positive |
|
|
Neferine | Pi-alkyl, alkyl, Conventional, Pi-stacked, Pi-Pi Donor, Pi cation, Carbon hydrogen, Charge-Charge |
|
|
Magnoflorine | Pi-Pi cation, Conventional hydrogen, Positive-Positive |
|
|
Corynoline | Pi-Pi cation, Conventional hydrogen, Positive-Positive |
|
|
Columbamine | Conventional hydrogen, Positive-Positive |
|
|
Berberine | Carbon hydrogen, Pi-Pi cation, Positive-Positive |
|
|
Berbamine | Carbon hydrogen, Pi-Pi cation, Positive-Positive |
|
|
Palmatine | Carbon hydrogen, Positive-Positive |
|
|
Tranilast (Synthetic Positive Control) | Carbon hydrogen, Positive-Positive, Pi-Pi cation |
|
|
Oridonin (Natural Positive Control) | Conventional, Carbon hydrogen, Bump Conventional hydrogen |
|
|
