Antiproliferative Activity of Two Unusual Dimeric Flavonoids, Brachydin E and Brachydin F, Isolated from Fridericia platyphylla (Cham.) L.G.Lohmann: In Vitro and Molecular Docking Evaluation

Table 4

Binding site, energy, and site interaction of Brachydins to estrogen, glucocorticoid, and progesterone receptors.

Protein	PDB code	Binding site	Binding energy (kcal/mol)	Binding interaction	Bond length (A)
ER-α	1A52 (chain A)	Thr347; Asp351; Glu353
Brachydin E			-6.65	LigO6-Lys362; LigO7-Leu372; LigO-Gln375	3.77; 3.36; 4.39
Brachydin F			-8.13	LigO16-Glu397; LigO3-Glu397; LigO4-Asn439; LigO6-Gln441	3.70; 2.95; 4.66; 4.34
ER-β1	3OLS (all chains)	Glu305; Arg346; Phe356
Brachydin E			-6.84	LigO4-Lys353; LigO11-Asp359; LigO5-Asp363; LigO7-Glu366	5.93; 4.26; 2.86; 4.76
Brachydin F			-9.33	LigO13-Arg386; LigO14-Arg386; LigO9-Glu389	3.83; 2.89; 6.26
Glucocorticoid receptor	2 V95	Val17; Asp256; Lys359; Trp362
Brachydin E			-9.56	LigO12-Val17; LigO5-Gln224; LigO5-Asp226; LigO9-Asp256; LigO4-Lys359; LigO11-Trp362	5.29; 4.48; 3.79; 3.50; 3.09; 4.22
Brachydin F			-8.68	LigO3-Val17; LigO5-Asp256; LigC40-Lys260; LigO7-Lys359; LigO6-Trp362	3.74; 3.04; 4.33; 5.71; 3.59
Progesterone receptor	1A28 (chain A + B)	Gln725; Leu763; Arg766
Bradychin E			-8.93	LigO6-Gln752; LigO15-Val730; LigO14-Gln747; LigO7-Glu911	3.78; 3.89; 3.46; 2.82
Brachydin F			-8.08	LigO9-Glu723; LigO9-Ser898; LigO16-Glu904; LigO9-Ser910	9.37; 4.81; 3.82; 3.54