Table 5.
Summary of the interactions found in the best pose of Kojic acid, tropolone, and compounds 11–14 identified in the sea rocket (Cakile maritima) extracts, docked to tyrosinase.
| Compounds | Residues | Copper Atoms | ∆G | Chem Score | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| His61 | Asn81 | His85 | His244 | His259 | His263 | Phe264 | Arg268 | Gly281 | Ser282 | His296 | Cu400 | Cu401 | |||
| 11 | -- | H-bond | -- | -- | π–π | -- | π–π | Cat-π | H-bond | H-bond | -- | -- | -- | −8.87 | 1.29 |
| 12 | π–π | -- | -- | π–π | -- | H-bond | -- | 2× H-bonds | -- | -- | -- | Coordinative bond | −26.46 | 13.22 | |
| 13 | -- | -- | H-bond | -- | -- | -- | π–π | Cat-π | -- | -- | H-bond | Coordinative bond | -- | −24.33 | 5.16 |
| 14 | H-bond | -- | H-bond | -- | -- | -- | -- | H-bond | -- | -- | -- | -- | Coordinative bond | −25.98 | 15.44 |
| Tropolone | π–π | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | Coordinative bond | −28.62 | 26.60 |
| Kojic acid | H-bond | H-bond To Asn 260 | -- | -- | -- | -- | -- | -- | -- | -- | -- | Coordinative bond | Coordinative bond | −30.11 | 25.43 |
11: quercetin-di-Hex-dHex; 12: quercetin-Hex-dHex; 13: Kaempferol-Hex-Rut; 14: kaempferol-dHex-Hex.