Table 6.
Potential ligand-protein molecular docking interactions of ascorbic acid (3) with identified proteins.
| Enzymatic protein | Cluster number | Cluster element | BE (KCal/mol) | No. of HB | No. of HBL atoms | No. of HBR atoms | Binding interactions | BL (A°) | BA (°) | HB type |
|---|---|---|---|---|---|---|---|---|---|---|
| 3NM8 (chain A) - oxidoreductase - tyrosinase | 1 | 4 | -6.4837 | 3 | 3 | 3 | Ligand[O(2)-H(4)]---ASP140(C=O) | 2.1328 | — | Acceptor |
| Ligand[C-O(1)]--------LYS47(NH) | 2.8116 | — | Donor | |||||||
| Ligand[O(5)-H(3)]---PRO219(C=O) | 1.9298 | — | Acceptor | |||||||
|
| ||||||||||
| 1DNU (chain A) - oxidoreductase - myeloperoxidase-thiocyanate complex | 31 | 2 | -6.6112 | 4 | 3 | 3 | Ligand[O(4)-H(6)]------ASP5(O=C) | 2.3826 | 78.7795∗ | Acceptor |
| Ligand[O(4)-H(6)]----ASP5(OCOH) | 1.9709 | Acceptor | ||||||||
| 61.7009# | ||||||||||
| Ligand[O(5)-H(7)]---ASP5(OCOH) | 1.7722 | Acceptor | ||||||||
| Ligand[H(7)-O(5)]-----ARG17(NH) | 2.7187 | — | Donor | |||||||
∗ASP5(CO)-Ligand H(6)-ASP5(OCOH); #Ligand H(6)-ASP5(OCOH)-Ligand H(7).