Table 1 Protein-ligand interactions
Ligand | Target protein (PDB ID) | Global energy (Kcal/mol) | Attractive VdW (Kcal/mol) | Repulsive VdW (Kcal/mol) | Atomic contact energy (ACE) (Kcal/mol) |
|---|---|---|---|---|---|
Moscatilin | APC10/DOC1 (IJHJ) | − 28.84 | − 14.50 | 2.45 | − 6.74 |
Resveratrol | − 22.62 | − 10.65 | 0.62 | − 6.14 | |
Mitomycin-C | − 31.80 | − 15.01 | 2.82 | − 8.43 | |
Paclitaxel | − 19.20 | − 13.77 | 4.77 | − 6.34 | |
Colchicine | − 22.72 | − 16.24 | 11.73 | − 6.64 | |
Shikonin | − 29.60 | − 14.06 | 3.04 | − 8.97 | |
Moscatilin | PKM2 (IZJH) | − 28.91 | − 14.46 | 5.23 | − 8.23 |
Resveratrol | − 34.01 | − 15.96 | 6.77 | − 11.09 | |
Mitomycin-C | − 26.37 | − 14.99 | 3.71 | − 4.85 | |
Paclitaxel | − 59.86 | − 26.79 | 11.38 | − 18.73 | |
Colchicine | − 36.51 | − 16.23 | 6.07 | − 11.10 | |
Shikonin | − 36.31 | − 13.91 | 2.77 | − 11.44 |