Skip to main content

Table 1 Binding affinity energies of the tested phytocompounds

From: In silico studies on the interaction of four cytotoxic compounds with angiogenesis target protein HIF-1α and human androgen receptor and their ADMET properties

Compound Energetic parameters (Kcal/mol)
Receptor PDB ID: 3KCX (Breast cancer) Receptor PDB ID: 1E3G (Prostate cancer)
ΔG LE VDW_HB/DE IC (nM) ΔG LE VDW_HB/DE IC (nM)
1 − 8.49 − 0.30 − 8.82 766.77 − 10.08 − 0.36 − 10.69 40.72
2 − 7.80 0.23 − 8.66 4.63 − 5.88 − 0.19 − 7.01 49.23
3 − 8.43 0.38 − 9.05 666.38 − 9.61 − 0.44 − 10.21 90.29
4 − 7.63 0.22 − 8.33 2.54 − 14.63 0.43 14.07 No
Reference Ligand − 6.60 − 0.51 − 6.77 − 6.60 − 11.99 − 0.57 12.08 1.63
  1. Threshold energy: − 6.60 kcal/mol (3KCX) or − 11.99 kcal/mol (1E3G)