Table 2.
Results from AutoDock Vina displaying the inhibition constant and binding energies of genistin with various breast cancer-related proteins.
| S. No | Protein Name (PDB ID) | Total Structure Weight (kDa) | Name of Chains | (ΔG) Binding Energy (kcal/mol) of Genistin | (ΔG) Binding Energy (kcal/mol) of Positive Control (Everolimus) | (ΔG) Binding Energy (kcal/mol) of Positive Control (Lapatinib) | (ΔG) Binding Energy (kcal/mol) of Negative Control (Glycerol | No. of H-Bonds | H-Bond Forming Residues |
|---|---|---|---|---|---|---|---|---|---|
| 1. | ER-Beta (PDB ID-5TOA) | 56.6 | A, B | −8.3 | −7.4 | −7.7 | −3.8 | 2 | ARG(A)346, LYS(A)401 |
| 2. | Collapsin response mediator protein 2 (PDB ID-5LXX) | 111.09 | A, B | −9.6 | −10.0 | −7.8 | −4.6 | 6 | ASN(A)244, LYS(A)270, ARG(A)485, SER(A)486, SER(B)319, LYS(B)374 |
| 3. | Breast cancer antigen 15.3 (Ca 15.3) (PDB ID-1Y8X) | 29.34 | A, B | −7.0 | −7.1 | −8.0 | −3.7 | 4 | ASN(A)113, ASN(A)140, ASN(A)140, GLY(A)131 |
| 4. | ubiquitin-like protein activation complex (PDB ID-2NVU) | 188.89 | A, B, C, D, E | −9.5 | −9.9 | −10.1 | −4.1 | 4 | GLN(B)2432, LEU(B)2162, ARG(B)2152, HIS(C)88 |
| 5. | glycoprotein Mucin 1 (MUC1) (PDB ID-5T6P), | 95.8 | A, B, C, D, E, F | −8.8 | −8.9 | −7.1 | −3.8 | 2 | SER(C)61, TRP(D)106 |
| 6. | ER-ALPHA (PDB ID-6CHZ) | 30.69 | A | −8.8 | −7.7 | −7.2 | −3.8 | 4 | LEU(A)525, LYS(A) 529, CYS(A) 530, VAL(A) 534 |
| 7. | human epidermal growth factor receptor 2 (PDB ID-7PCD) | 37.62 | A | −9.7 | −6.8 | −7.4 | −3.4 | 5 | LEU(A)796, LYS(A)753, PHE(A)864, ILE(A)767, THR(A)862 |