Structure-Based In Silico Investigation of Agonists for Proteins Involved in Breast Cancer

Table 1

Molecular docking analysis with 2IOG.

Compounds	Binding energy	Ligand efficiency	Inhibition constant (μM)	Intermolecular energy	Vdw H bond desolvation energy
Isopropylideneandrographolide	−10.3	−0.37	0.02811	−11.2	−11.05
14-Acetylandrographolide	−9.26	−0.33	0.16439	−11.34	−11.37
(8S,12 R)-Isoandrographolide	−9.2	−0.37	0.18169	−10.39	−10.07
Dehydroandrographolide	−9.07	−0.38	0.22425	−10.56	−10.15
Isocolumbin	−9.05	−0.35	0.23209	−9.65	−9.58
Andrographolide	−8.87	−0.35	0.31251	−10.66	−10.38
Palmarin	−8.79	−0.33	0.36334	−9.38	−9.45
19-O-Acetyl-14-deoxy-11,12-didehydroandrographolide	−8.72	−0.32	0.40811	−10.51	−10.46
14-Deoxy-11,12-didehydroandrographolide	−8.48	−0.35	0.60911	−9.97	−9.87
Azatoxin	−8.41	−0.3	0.68172	−9.61	−9.61
Podophyllotoxin	−8.38	−0.28	0.72584	−9.87	−9.77
4-Demethylpodophyllotoxin	−8.35	−0.29	0.76082	−9.84	−9.86
Tinosporin	−8.28	−0.29	0.85158	−9.77	−9.79
Palmatine	−8.26	−0.32	0.88102	−9.45	−9.44
Tetrahydropalmatine	−8.26	−0.32	0.87684	−9.46	−9.25
Luteolin	−8.1	−0.39	1.16	−9.59	−9.04
Tembetarine	−8.05	−0.32	1.26	−9.84	−9.61
Cirsilineol	−7.89	−0.32	1.42	−9.77	−9.71
Cirsimaritin	−7.81	−0.34	1.9	−9.3	−9.04
Apigenin	−7.76	−0.39	2.06	−8.95	−8.57
Jatrorrhizine	−7.75	−0.31	2.08	−8.95	−9
Rhamnetin	−7.64	−0.33	2.5	−9.43	−8.93
Magnoflorine	−7.62	−0.3	2.59	−8.81	−8.43
Aporphine	−7.61	−0.42	2.63	−7.61	−7.25
Quercetin	−7.61	−0.35	2.65	−9.4	−8.87
Isothymusin	−7.41	−0.31	3.67	−9.2	−8.95
Kaempferol	−7.39	−0.35	3.85	−8.88	−8.53
Moslosooflavone	−7.17	−0.33	5.57	−8.36	−8.3
Rosmarinic acid	−7.16	−0.28	5.63	−10.74	−10.42
Rhamnocitrin	−7.12	−0.32	6.06	−8.61	−8.34
alpha-Elemene	−6.89	−0.46	8.9	−7.49	−7.49
Betaxanthin	−6.88	−0.26	9.06	−9.27	−9.61
Myrtenal	−6.44	−0.59	19.15	−6.73	−6.46
Bornyl acetate	−6.25	−0.45	26.32	−6.84	−6.82
Eugenol	−5.49	−0.46	94.23	−6.69	−6.61
Methyl eugenol	−5.26	−0.4	138.4	−6.46	−6.27
Berberin	−5.25	−0.21	141.76	−5.85	−5.83
Ferulic acid	−5.24	−0.37	144.6	−6.73	−5.47
Neral	−5.19	−0.47	157.53	−6.38	−6.24
p-Coumaric acid	−5.09	−0.42	186.95	−6.28	−4.94
Caffeic acid	−5.08	−0.39	190.47	−6.57	−6.19
Syringic acid	−4.86	−0.35	274.22	−6.35	−5.78
Betaine	−3.6	−0.45	2310	−4.19	−2.83
Choline	−3.16	−0.45	4810	−4.06	−3.63