Table 4.
Docking scores of the compounds using the 2Y9X tyrosinase structures and 5M8P tyrosinase related protein 1 and the mushroom tyrosinase activity (%) of the compounds at a concentration of 200 µg/mL.
| Compounds | Glide XP docking scores | Tyrosinase activity at 200 µg/mL (fold increase)b | |
|---|---|---|---|
| 2Y9X | 5M8P | ||
| Aspalathin (1) | − 8.88 | − 10.48 | 1.11 |
| Caffeic acid (2) | − 3.63 | − 6.48 | − 0.01 |
| Catechin (3) | − 3.62 | − 6.13 | 0.41 |
| Cinnamic acid (4) | − 2.00 | − 3.25 | − 0.51 |
| Ferulic acid (5) | − 2.99 | − 4.80 | − 0.35 |
| 4-Hydroxybenzoic acid (6) | − 2.71 | − 5.31 | − 0.11 |
| Isoquercitrin (7) | − 7.19 | − 9.27 | − 0.20 |
| Luteolin (8) | − 4.36 | − 6.36 | − 0.15 |
| p-Coumaric acid (9) | − 2.51 | − 5.25 | − 0.99 |
| n-Propyl gallate (10) | − 5.11 | − 5.01 | − 0.70 |
| Quercetin (11) | − 4.40 | − 5.88 | − 0.61 |
| Rosmarinic acid (12) | − 4.58 | − 8.82 | − 0.83 |
| Syringic acid (13) | − 3.99 | − 4.44 | − 0.24 |
| Vanillic acid (14) | − 4.24 | − 4.08 | − 0.22 |
| Vitexin (15) | − 5.21 | − 7.18 | − 0.32 |
| Kojic acida | − 3.12 | − 4.69 | − 0.98 |
| L-tyrosine | − 3.82 | N/A | N/A |
| Reference compound | − 3.21 | − 5.63 | N/A |
aPositive control for the tyrosinase assay
bDetermined as the enzyme rate of the sample divided by the enzyme rate of the vehicle control; the fold increase values of the samples were recorded at 200 µg/mL. The enzyme rate was kinetically determined over a period of 30 min at 37 °C.