Table 3. Docking results of the compounds from the AE O-NPV, NPV-P and AE NPV-P against mushroom tyrosinase (PDB ID: 2Y9X).
| Compound Name | Formula | PubChem ID | Tyrosinase | |||
|---|---|---|---|---|---|---|
| Binding Energy (kcal/mol) | Inhibition constant | Active site HIS residues involved in H - Bond | Active site Other residues involved in H - Bond | |||
| Vanillic acid | C8H8O4 | 8,468 | −8.69 | 428.75 nM | HIS61, HIS296 | MET280 |
| Catechin | C15H14O6 | 9,064 | −6.02 | 38.95 µM | ND | GLU256, ASN260, GLY281, GLU322 |
| Rutin | C27H30O16 | 5,280,805 | −5.95 | 43.57 µM | HIS85, HIS244 | MET257, SER282 |
| Quercetin | C15H10O7 | 5,280,343 | −6.06 | 36.37 µM | HIS244 | GLU256, ASN260, GLU322, GLY281 |
| Control Inhibitors | ||||||
| Aloin | C21H22O9 | 12,305,761 | −5.77 | 59.12 µM | HIS85 | ASN81, CYS83, GLU322, ASN320 |
| Deoxyarbutin | C11H14O3 | 11,745,519 | −5.32 | 125.01 µM | ND | ASN320, GLU322 |
| Arbutin | C12H16O7 | 440,936 | −4.62 | 410.88 µM | HIS85 | CYS83, ALA323, ASN81 |
| Kojic acid | C6H6O4 | 3,840 | −4.42 | 573.31 µM | HIS85 | GLU322 |
| Hexylresorcinol | C12H18O2 | 3,610 | −4.83 | 288.36 µM | ND | GLY281, VAL283 |