Study on the spectrum-effect correlation of phytoestrogenic activity of total flavonoids from Cynomorii Herba

Cynomorii Herba (CH), a traditional Chinese medicine, contains total flavonoids with potential phytoestrogenic activity, but the specific active components and mechanisms of action remain unclear.

To investigate the active components and mechanisms responsible for the phytoestrogenic activity of Cynomorii Herba Total Flavonoids (CHTF).

A comprehensive fingerprint analysis of CHTF from 12 different regions was conducted using ultra-performance liquid chromatography-mass spectrometry (UPLC-MS) technology. A spectrum-effect relationship model was established using grey relational analysis (GRA) and artificial neural network (ANN) methods, correlating the fingerprint peaks of CHTF with three pharmacological indicators: uterine index, MCF-7 cell proliferation rate, and estradiol (E2) content. Ultimately, molecular docking techniques were employed to verify the binding affinity of key flavonoid compounds to estrogen receptors (ER).

The sample from Alxa Left Banner (AQ), showed the strongest activity. A comprehensive analysis identified 16 key components closely related to phytoestrogenic activity, with (+)-catechin, procyanidin C1, and (-)-epicatechin being the main active constituents. Molecular docking studies showed that these compounds have good binding affinity to ERα and ERβ, confirming them as the main active substances responsible for the phytoestrogenic activity of CHTF.

CHTF exhibits significant phytoestrogenic activity by mediating ER, and CHTF from different regions shows various degrees of phytoestrogenic activity. There are 9 flavonoid and 7 non-flavonoid compounds in CHTF responsible for its phytoestrogenic activity.