Table 7. Molecular Docking Scores and the Corresponding Prominent Residual Amino Acid Interactions of the Ligand and Its Cu(II) Complexes against Estrogen Receptor Alpha (ERα; PDB: 5GS4).
| Cpds | binding energy (kcal/mol) | inhibition constant (Ki) | H-bonding | van der Waals | π–alkyl | π–π | π–anion |
|---|---|---|---|---|---|---|---|
| IQL | –7.63 | 2.53 μM | Glu353, Glu323 | Arg394,Ala322, Asn359,Arg363, Gly390,Ile386, Leu387,Lys449, Phe445,Trp360 | Met357, His356 | ||
| CuL | –8.79 | 0.36 μM | Arg394, Ile386, Glu353 | Glu323,His356, Leu387,Gly390, Leu391 | Met357 | Phe445, Trp393, Trp360 | Lys449 |
| CuL2 | –8.66 | 0.45 μM | Glu323, Asp 321 | Pro406,Gly390, Leu387,Trp393, Phe445,Arg363, Ala322, Trp360 | Met357 | Arg394 | |
| Cisplatin | –6.09 | 34.40 μM | Glu471,Asp374, Ser468 | Thr371 | Lys467 |