Table 2 Molecular docking of Osthole and co-crystal ligands to targets proteins
Compounds | Targets | Binding energy (kcal/mol) | PDB ID | Box size (x,y,z) |
|---|---|---|---|---|
Osthole | MAPK1 | -6.0 | 1TVO | (66,44,66) |
Co-crystol ligand | MAPK1 | -4.9 | 1TVO | (66,44,66) |
Osthole | AKT1 | -5.5 | 2UZS | (48,40,40) |
Co-crystol ligand | AKT1 | -1.7 | 2UZS | (48,40,40) |
Osthole | HRAS | -5.6 | 121P | (40,40,44) |
Co-crystol ligand | HRAS | -0.3 | 121P | (40,40,44) |
Osthole | HSP90AA1 | -4.7 | 1BYQ | (48,54,74) |
Co-crystol ligand | HSP90AA1 | -0.8 | 1BYQ | (48,54,74) |
Osthole | PI3KR1 | -5.3 | 1PIC | (48,40,40) |
Co-crystol ligand | PI3KR1 | -4.6 | 1PIC | (48,40,40) |
Osthole | SRC | -3.6 | 1A07 | (40,40,66) |
Co-crystol ligand | SRC | -3.0 | 1A07 | (40,40,66) |