Hyphenated chromatography detection and compound-target-disease investigation on herb-pair Chuanxiong Rhizoma - Xiangfu Rhizoma

Abstract Ethnopharmacology relevance The combination of Chuanxiong Rhizoma (Ligusticum chuanxiong Hort., umbelliferae) with Xiangfu Rhizoma (the rhizoma of Cyperus rotundus L., Cyperaceae), is deemed as CR-XR herb-pair (Yaodui) in China. Their compatible mechanism needs a further research using modern analytical techniques and bioinformatic tool. Methods Head Space- Solid Phase Micro Extraction coupled with Gas Chromatography/Mass Spectrometer detection (HS-SPME-GC/MS) and Liquid Chromatography coupled to quadrupole Time of Flight - Mass Spectrometry (LC-qTOF-MS) were applied in an accurate identification of the absorbed phytochemicals in mice serum; Their potential targets were available after compound-protein interaction (CPI) prediction and molecular docking verification; Then the corresponding disease types, as well as the relevant Traditional Chinese Medicine (Zhongyi) syndromes (Zheng), were matched from databases and references. Results Resolution from hyphenated chromatographic datasets, thirty-eight phytochemicals were detected in serum samples from mice. Seventy potential target proteins were thereby found through a bioinformatic calculation, which mainly focused on circulatory, endocrine and nervous diseases in Western medicine, also related with Qizhi and Xueyu Zheng from the perspective of Zhongyi. Part of the relationships among compound-Target-Disease have been confirmed by literatures. These virtual data were sketched out as ‘The active Compound - potential Target’ network, ‘Target – Disease’ network and ‘Target - Zhongyi Disease’ network, in which the network topology was used to analyze them. Conclusions Our work successfully explained the compatible mechanism of CR-XR Yaodui, which exert ‘multi-components, multi targets’ in treating Qizhi and Xueyu Zheng.