Table 1.
The docking energy values (in kcal/mol) for the screened compounds when docked with GABA-AT protein were determined using Discovery Studio. These values reflect the calculated binding energies of the compounds to GABA-AT protein and are crucial for assessing their potential as inhibitors or ligands for GABA-AT.
| Compounds | CDocker Energy | CDocker Interaction Energy |
|---|---|---|
| D07 | −72.6 | −75.1 |
| F07 | −72.1 | −71.2 |
| B08 | −60.5 | −53.4 |
| A07 | −59.4 | −57.3 |
| H08 | −58.5 | −53.3 |
| B07 | −57.4 | −60.5 |
| C08 | −56.8 | −56.3 |
| A08 | −56.6 | −52.7 |
| H03 | −55.3 | −55.6 |
| Vigabatrin | −53.7 | −56.3 |
| D08 | −52.2 | −54.6 |
| G03 | −49.1 | −38.1 |
| G06 | −46.6 | −59.5 |
| E07 | −44.8 | −47.9 |
| E04 | −38.5 | −48.7 |
| G07 | −30.9 | −51.1 |
| H06 | −17.6 | −41.4 |