Table 2.

Binding parameters between ligands and target protein HER-3

Phytochemicals	Binding energy (Kcal/mol)	Inhibition constant (µM)	Number of hydrogen bond	Amino acids involved in hydrogen bonding
Andrographolide	8.07	1.21	4	LYS 723, LEU 771, GLY 774, ASP 833
Bassic acid	− 8.14	1.08	2	PRO 772, ASN 820
Crocetin	− 7.81	1.90	2	GLN 769, LYS 853
Curdione	− 7.26	4.76	0	-
Etoposide	− 7.51	3.12	4	LEU 771, LYS 723, PHE 701, ASN 815
Genkwanin	− 7.00	7.37	3	LEU 771, LYS 723, ASP 833
Licochalcone A	− 7.04	6.90	2	LYS 723, VAL 753
Nectandrin B	− 7.23	4.98	2	ASN 820, PHE 834
Nimbolide	− 7.83	1.81	3	PHE 701, LYS 723, LYS 853
Oleanolic acid	− 9.86	0.059	3	THR 768, LYS 723, ARG 819
Panaxadiol	− 10.04	0.043	0	––
Panaxatriol	− 8.91	0.296	1	ASP 833
Salvicine	− 8.83	0.337	2	ASP 833, GLN 769
Tetrandine	− 7.34	4.18	1	ARG 781
Theaflavin	− 7.90	1.62	5	LEU 771, GLN 769, CYS 721, THR 768, ASP 833
Tylophorine	− 7.55	2.94	2	CYS 721, LYS 723
Ursolic acid	− 9.72	0.075	1	ARG 819
Withaferin A	− 11.69	0.0027	3	VAL 753, ASP 833, LEU 771
Hecogenin	− 10.50	0.020	3	CYS 721, ASP 833, ASP 778
Dovitinib (Standard drug)	8.77	0.373	1	LEU 771
Gefitinib (Standard drug)	− 6.89	8.83	2	CYS 721, LEU 771