Table 6 Calculated binding affinity (∆G), dissociation constant (Kd), and binding energy scores from the molecular docking results from HPEPDOCK of csTIPs and P4 to the tyrosinase (2Y9X chainD) based on the PROGIDY and PIMA web servers
Name | ΔG (kcal/mol) | Kd at 25.0 ℃ | H-bond ener. (kJ/mol) | Elec. ener. (kJ/mol) | VDW. ener. (kJ/mol) | Molecular docking score (kJ/mol) |
|---|---|---|---|---|---|---|
A-2 | − 9.4 | 1.4E−07 | − 5.4749 | − 5.7960 | 145.3340 | 134.0631 |
E1–9 | − 11.6 | 3.1E−09 | − 3.1403 | 1.8997 | − 90.3478 | − 91.5884 |
E2–12 | − 10.1 | 4.0E−08 | − 12.6447 | − 6.7877 | − 181.7720 | − 201.2040 |
E3–6 | − 11.0 | 8.3E−09 | − 4.5694 | 4.2906 | − 141.8230 | − 142.1020 |
E3–38 | − 10.8 | 1.2E−08 | − 13.4909 | 0.0000 | − 48.8050 | − 62.2959 |
P4 | − 9.3 | 1.6E−07 | − 34.2300 | 24.0025 | − 9.2737 | − 19.5013 |