中国临床药理学与治疗学2024，Vol.29Issue(1)：11-25,15.DOI:10.12092/j.issn.1009-2501.2024.01.002
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
Mechanism of Yi-xin-yin oral liquid according to homotherapy for heteropathy theory based on UHPLC-Q-TOF/MS combined with net-work pharmacology and molecular docking techniques
摘要
Abstract
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.关键词
益心饮/心力衰竭/心律失常/心肌炎/异病同治/UHPLC-Q-TOF/MS/网络药理学/分子对接Key words
Yi-xin-yin oral liquid/heart failure/ar-rhythmia/myocarditis/homotherapy for heteropa-thy/UHPLC-Q-TOF/MS/network pharmacology/mo-lecular docking分类
医药卫生引用本文复制引用
王业健,焦广洋,庞涛,翁楠,高洁,李娟,陈万生,陈卫东,张凤..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[J].中国临床药理学与治疗学,2024,29(1):11-25,15.基金项目
国家科技部重点研发项目(2022YFC3501700) （2022YFC3501700）
海军军医大学附属长征医院人才建设三年行动计划"金字塔人才工程"(1016)上海市科学技术委员会项目(22S21901900) （1016）
