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

Bulletin of the National Research Centre

Table 1 Binding affinity energies of the tested phytocompounds

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