Table 2.

Glide scores and glide energies of HER2/ligand complexes

S. No.	Compounds	Docking results
		Glide score	Glide energy (Kcal/mol)
1	Hydrocortisone acetate	−5.417	−42.515
2	Docosane	Not docked
3	1-Hepten-3-ol	−2.174	−17.726
4	2-Ethyl-1-decanol	−1.768	−22.353
5	4,5,6,8-PTetramethoxy-2,3-dihydroindeno[1,2,3-ij]isoquinolin-9-ol	−3.739	−35.888
6	Dodecane	1.051	−19.325
7	2,6-Dimethylheptadecane	−0.451	−26.551
8	Tridecane	−0.118	−21.009
9	Tetradecane	0.727	−20.445
10	SCHEMBL15979821	−3.801	−39.263
11	6-(4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl-amino)hexanoic acid trifluoroacetate	−5.401	−31.389
12	Pentadecane	0.316	−24.655
13	3-(4-Chlorophenyl)-5-styryl[1,2,4]oxadiazole	−3.035	−36.153
14	Benzhydrazide,3-chloro-N2-[3-(4-methoxyphenyl)-1-methyl-3- oxopropenyl-	Not docked
15	Orthotolidine	−3.867	−26.139
16	Diphenylvinylphosphine	−1.51	−22.8
17	1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyloctasiloxane	−1.475	−38.258
18	Phytol	−3.155	−31.359
19	Shogaol	−3.433	−35.929
20	Phenyl glucuronide	−6.635	−35.039
21	5-tridecylbenzene-1,3-diol	−2.029	−31.71
22	Ephedrine	−3.933	−24.321
23	Tetradecamethyl hexasiloxane	Not docked
24	Triacontane	Not docked
25	Dioctyl phthalate	−3.361	−38.176
26	Docosane	Not docked
27	Triacontane	Not docked
28	Squalene	−2.14	−31.436
29	Tetracosane	Not docked
30	Cyclophosphamide (FDA-approved drug)	−4.621	−32.158

Highlighted bold terms indicated that, these compounds might inhibit the HER2 protein