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

Table 2

Molecular docking analysis with 3BBT.

Compounds	Binding energy	Ligand efficiency	Inhibition constant (μM)	Intermolecular energy	Vdw H bond desolvation energy
Isopropylideneandrographolide	−9.41	−0.34	0.12718	−10.3	−10.2
Isocolumbin	−9.06	−0.35	0.22848	−9.66	−9.46
Azatoxin	−8.9	−0.32	0.30049	−10.09	−9.87
19-O-Acetyl-14-deoxy-11,12-didehydroandrographolide	−8.84	−0.33	0.329	−10.63	−10.48
Kaempferol	−8.18	−0.39	1	−9.68	−9.41
(8S,12 R)-Isoandrographolide	−8.11	−0.32	1.13	−9.31	−9.27
14-Acetylandrographolide	−8.1	−0.29	1.16	−10.19	−10.04
14-Deoxy-11,12-didehydroandrographolide	−7.97	−0.33	1.43	−9.46	−9.31
Cirsilineol	−7.95	−0.32	1.49	−9.74	−9.38
Apigenin	−7.95	−0.4	1.49	−9.14	−9.06
Betaxanthin	−7.93	−0.31	1.53	−10.32	−8.98
Rhamnetin	−7.88	−0.34	1.68	−9.67	−9.57
Andrographolide	−7.87	−0.31	1.69	−9.66	−9.39
4-Demethylpodophyllotoxin	−7.76	−0.27	2.06	−9.25	−8.96
Luteolin	−7.68	−0.37	2.35	−9.17	−8.82
Berberin	−7.6	−0.3	2.69	−8.2	−8.13
Palmatine	−7.6	−0.29	2.67	−8.8	−8.7
alpha-Elemene	−7.57	−0.5	2.82	−8.17	−8.18
Dehydroandrographolide	−7.56	−0.32	2.86	−9.06	−8.7
Rhamnocitrin	−7.54	−0.34	2.95	−9.04	−8.99
Palmarin	−7.5	−0.28	3.19	−8.09	−8
Quercetin	−7.48	−0.34	3.3	−9.27	−9.18
Moslosooflavone	−7.47	−0.34	3.33	−8.67	−8.93
Cirsimaritin	−7.33	−0.32	4.21	−8.83	−8.53
Podophyllotoxin	−7.32	−0.24	4.31	−8.81	−8.83
Rosmarinic acid	−7.2	−0.28	5.26	−10.78	−10.09
Magnoflorine	−7.09	−0.28	6.4	−8.28	−8.32
Tetrahydropalmatine	−6.99	−0.27	7.47	−8.19	−8.48
Jatrorrhizine	−6.96	−0.28	7.86	−8.16	−8.2
Isothymusin	−6.91	−0.29	8.64	−8.7	−8.42
Bornyl acetate	−6.88	−0.49	9.09	−7.47	−7.36
Myrtenal	−6.52	−0.59	16.71	−6.82	−6.84
Tembetarine	−6.48	−0.26	17.84	−8.27	−8.35
Tinosporin	−6.19	−0.21	28.94	−7.68	−7.65
Caffeic acid	−6.11	−0.47	33.16	−7.6	−6.32
Ferulic acid	−5.85	−0.42	51.48	−7.34	−6.23
Neral	−5.8	−0.53	56.3	−6.99	−6.88
p-Coumaric acid	−5.79	−0.48	57.24	−6.98	−5.72
Methyl eugenol	−5.73	−0.44	63.14	−6.92	−6.79
Syringic acid	−5.41	−0.39	107.55	−6.91	−6.22
Eugenol	−5.28	−0.44	134.03	−6.48	−6.46
Aporphine	−5	−0.28	216.99	−5	−5.44
Betaine	−3.69	−0.46	1980	−4.28	−2.67
Choline	−2.91	−0.42	7360	−3.81	−3.93