TABLE 3.
Results of docking simulations of System 2.
| Compound | AutoDock (kcal·mol−1) | MolDock score (au) a | GOLDscore (au) a |
|---|---|---|---|
| [Cu(Bipy)(Arg)]2+ | −8.3 | −129.865 | 52.247 |
| [Cu(Bipy)(Orn)]2+ | −8.6 | −129.439 | 56.716 |
| [Cu(Bipy)(Lys)]2+ | −8.6 | −125.484 | 54.234 |
| [Cu(Bipy)(Citr)]1+ | −7.0 | −125.296 | 49.403 |
| [Cu(Bipy)(Asn)]1+ | −8.2 | −115.534 | 46.670 |
| [Cu(Bipy)(The)]1+ | −6.7 | −121.692 | 51.717 |
| [Cu(Bipy)(Gln)]1+ | −7.7 | −111.094 | 49.352 |
| [Cas III-ia]1+ | −6.4 | −105.918 | 46.933 |
| [CAS IX-Gly]1+ | −5.8 | −95.9585 | 41.827 |
| GBS b | 6.3 | −87.8000 | 43.973 |
a
Arbitrary units (au).
b
Nafamostat.