Anti‐LSSDS pharmacological components identification of YuHuangLian based on the combination of spectrum–effect analysis and network pharmacology as well as molecular docking

Abstract This research aimed to investigate the pharmacological components for liver stagnation and spleen deficiency syndrome (LSSDS) of Evodia rutaecarpa (also called Yu HuangLian [YHL]) by exploring the spectrum–effect relationship between fingerprints and pharmacological actions. The fingerprints of 17 batches of YHL with different preparation conditions according to Box–Behnken Design were generated and analyzed to identify the common peaks by HPLC and FT‐IR. Vasoactive intestinal peptide ( vip ), substance P, and 5‐HT levels in colon sample were measured by ELISA. Gray degree correlation and orthogonal partial least squares were employed to explore the correlation degree between components and pharmacologic activity. The presumed pharmacological components were further confirmed by network pharmacology, molecular docking, and qRT‐PCR. The columbamine, jatrorrhizine, coptisine, berberine, rutecarpine, and evodiamine of the 14 common peaks in HPLC fingerprints were significantly correlated with the pharmacological indexes. Similarly, there was a strong correlation with ‐OH, δ NC‐H, and ν C‐O‐C of the 10 common peaks in FT‐IR fingerprints. PTGS2 and CHRM3 were the main targets intervening LSSDS, and the presumed pharmacological components could markedly increase the expression of CHRM3 and obviously reduce the expression of PTGS2 compared with the model group.