基于UHPLC-Q-TOF/MS结合网络药理学与分子对接技术探究益心饮"异病同治"作用机制OA北大核心CSTPCD

AIM:To predict the core targets and re-lated signaling pathways of Yi-xin-yin oral liquid for the treatment of arrhythmia,heart failure and myo-carditis based on UHPLC-Q-TOF/MS,network phar-macology,molecular docking methods,cell experi-ments,according to the"homotherapy for heterop-athy"theory in traditional Chinese medicine.METH-ODS:UHPLC-Q-TOF/MS was used to analyze and identify the chemical composition of Yi-xin-yin oral liquid Extract and the blood-absorbing components of rats oral administrated with Yi-xin-yin oral liquid extract,which compounds were applied in the data-bases searching for the potential targets(TCMSP,SwissTargetPrediction)and disease targets(OMIM,Genecard).Venn diagram was used for target inter-section,and the subsequent protein-protein interac-tion network obtained core targets by STRING11.5 database,and then construct a"disease-compo-nent-target"network by cytoscape3.9.0.Finally,DA-VID database was used to analysis GO function and KEGG enrichment analysis of core targets,and mo-lecular docking validation was performed using Autodock vina software.And,validated with H9c2 cells for potential active ingredients and targets.RE-SULTS:A total of 156 compounds were identified from Yi-xin-yin Oral Liquid extract;34 compounds were identified from rat serum,including 6-gin-gerol,isoliquiritigenin,glycyrrhizic acid and other compounds,and 139 intersecting targets were ob-tained.The KEGG pathway enrichment analysis mainly involved the TNF signaling pathway,IL-17 sig-naling pathway,MAPK signaling pathway,P13K-Akt signaling pathway and so on.The TNF and IL-6 tar-gets were selected for molecular docking with the main compounds,and the docking results were good(less than-5 kcal/mol).In vitro cellular experi-ments have shown that Yi-xin-yin oral liquid can ex-ert therapeutic effects by regulating TNF and IL-6.CONCLUSION:The main potential active ingredients of Yi-xin-yin oral liquid may be isoliquiritigenin,glyc-yrrhetinic acid,calycosin-7-glucoside,salvianolic ac-id B,and 6-gingerol,which mainly act on TNF,IL-6 and other targets to regulate specific signaling path-ways and exert therapeutic effects.