Study of Active Ingredients and Potential Mechanisms of Yin-Chen-Si-Ni Decoction in Treating Cholestatic Jaundice Based on UHPLC-Q-Exactive Orbitrap MS, Network Pharmacology, and Molecular Docking

Yin-Chen-Si-Ni Decoction (YCSND) is a traditional Chinese medicine (TCM) prescription that has been widely used in clinical practice to treat cholestatic jaundice (CJ) syndromes. However, the effective components and action mechanisms of YCSND have not been reported in detail. In this study, the UHPLC-Q-Exactive Orbitrap MS analysis of YCSND extract samples was performed to clarify the chemical map. After the screening of chemical compositions based on the drug-likeness and oral bioavailability, the targets of YCSND and CJ were obtained from various databases. Followed by the protein-protein interaction network and the “Herb-Compound-Target-Pathway” network were conducted to find out the active ingredients, core targets, and signaling pathways of YCSND against CJ. Based on this strategy, a total of 172 chemical compounds were identified in the YCSND samples, and 37 components satisfied the principles of drug absorption. Meanwhile, network pharmacological analysis showed that YCSND exhibited anti-CJ effects through quercetin, luteolin, kaempferol, glabridin, morin, and isorhamnetin acting on STAT3, EGFR, SRC, HSP90AA1, PIK3R1, ESR1, IL6, and TNF to exert its mechanisms of multi-component, multi-target, and multi-pathway by regulating the PI3K-Akt signaling pathway, MAPK signaling pathway, and TNF signaling pathway. Finally, molecular docking showed that these core proteins had strong binding ability with effective components. Integrating network pharmacology and molecular docking results, multiple mechanisms of YCSND against CJ might involve anti-oxidation, anti-inflammatory, apoptosis, and bile acid transportation. Our integrative strategy could provide methodological references for exploring the material basis and potential mechanisms of TCM.