Liquid chromatography–mass spectrometry in‐depth analysis and in silico verification of the potential active ingredients of Baihe Dihuang decoction in vivo and in vitro

Baihe Dihuang decoction is a commonly used herbal formula to treat depression and insomnia in traditional Chinese medicine. This study established a liquid chromatography–mass spectrometry method to investigate the potential active ingredients and the components absorbed in the blood and brain tissue of mice. Using a new data processing method, 94 chemical components were identified, 33 and 9 of which were absorbed in the blood and brain. More interestingly, we analyzed the substance changes during co‐decoction and the characteristics of the compounds absorbed in the blood and brain. The results show that 71 newly generated chemical components were discovered from co‐decoction: 38 with fragment information and five absorbed in the blood. Ultimately, the results of molecular docking show that these components have excellent performance in proteins of γ‐aminobutyric acid, serotonin and melatonin receptors. The docking results of emodin with Monoamine Oxidase A and Melatonin Receptor 1A, and luteolin with Solute Carrier Family 6 Member 4, Glyoxalase I, Monoamine Oxidase B and Melatonin Receptor 1A, may explain the mechanism of action of Baihe Dihuang decoction in treating insomnia and depression. Overall, our research results may provide novel perspectives for further understanding of the effective substances in Baihe Dihuang decoction.