Table 4.
Molecular docking scores of isolated compounds against breast cancer-associated proteins
| Protein | Compound | Binding energy (kcal/mol) | Inhibition constant | Ligand efficiency | No. of conventional H-bonds | Hydrophobic interaction forming residues | The average distance of H Bonds (Å) |
|---|---|---|---|---|---|---|---|
| ESR1 (PDB ID: 3ERT) | Peniazaphilin B | − 6.5 | 17.29 | − 0.43 | 2(Lys449, Glu353) | Pro324 | 2.5 |
| 15G256α-1 | − 2.64 | 11.71 | − 0.66 | 3(Cys530, Glu419, Met522 |
Met528 Cys530 Val533 Trp350 Leu525 Met343 |
2.4 | |
| ES-242-3 | − 8.36 | 744.44 | − 0.19 | 3(Cys530, Met528, Asp351) | Leu525, Trp383, Cys530 | 2.5 | |
| WNT7B | Peniazaphilin B | − 5.81 | 55.12 | − 0.39 | 2(Trp82, Lys229) |
Phe79 Arg81 Ala301 |
2.7 |
| 15G256α-1 | − 6.74 | 11.39 | − 0.14 | 1(Ser124) |
His117 Ala121 Leu218 Lys220 Trp215 |
2.1 | |
| ES-242-3 | − 6.07 | 35.63 | − 0.13 | 3(Asn325, Gln323, Glu341) | Trp215, Cys324, Cys339 | 2.1 |