Table 1.

Binding parameters between ligands and target protein HER-2

Phytochemicals	Binding energy (Kcal/mol)	Inhibition constant (µM)	Number of hydrogen bond	Amino acids involved in hydrogen bonding
Andrographolide	− 6.77	10.87	3	ASP 950, ASP 871, ILE 872
Bassic acid	− 7.19	5.37	2	ASP 769, ARG 985
Crocetin	− 6.73	11.76	2	ARG 968, ASP 950
Curdione	− 6.72	11.89	1	ILE 714
Nimbolide	− 8.11	1.13	3	ARG 968, LYS 765, LYS 954
Oleanolic acid	− 7.84	1.78	1	ASP 871
Panaxadiol	− 8.73	0.395	2	LYS 765, LEU 870
Panaxatriol	− 8.41	0.685	2	LEU 870, LYS 765
Ursolic acid	− 8.05	1.25	1	ASP 871
Withaferin A	− 9.55	0.998	1	ASP 950
Hecogenin	− 7.93	1.54	2	ASP 950
Dovitinib (Standard drug)	− 7.45	3.48	3	GLU 971, SER 963, ARG 966
Gefitinib (Standard drug)	− 6.58	15.08	1	LYS 765