Table 2.
Ligands used for docking with ECD. a Binding energy values of the test ligands, b number of hydrogen bonds formed with the ligands.
| Ligand | PubChem ID | Binding Energy a kcal/mol |
H Bond b | Structure |
|---|---|---|---|---|
| Pubescine | 72313 | −8.05 | 2 |
|
| Kurchessine | 442979 | −8.52 | NA |
|
| Holadienine | 12310532 | −8.54 | NA |
|
| Conessimine | 12303831 | −8.59 | NA |
|
| Conessine | 441082 | −9.00 | NA |
|
| Holadysenterine | 16742955 | −8.06 | 5 |
|
| Isoconessimine | 11772257 | −9.05 | NA |
|
| Kurchine | 551434 | −9.05 | NA |
|
| Holanamine | 6869-29-0 | −8.44 | 1 |
|
| Loperamide | 3955 | −8.05 | NA |
|