A study on the mechanism of treating pelvic congestion syndrome with the Taohe Chengqi decoction based on network pharmacology and mass spectrometry
Objective:To predict the target and potential mechanism of treating pelvic congestion syndrome(PCS)with the Taohe Chengqi decoction(桃核承气汤)by ultra-performance liquid time-of-flight high resolution mass spectrometry(Xevo G2-XS QTOF MS)and network pharmacology.Methods:According to the records in Shanghan Lun(《伤寒论》),the Taohe Chengqi decoction was prepared,and its chemical composition was analyzed using the Xevo G2-XS QTOF MS.The chemical composition of each drug was obtained according to the obtained precise molecular weight,secondary mass spectrometry cracking fragment and other mass spectrometry information,combined with the literature in database such as TCMSP.SwissADME database was used to screen the active ingredients of each drug taste through pharmacokinetic and drug-like parameters,and then SwissTargetPrediction database was used to screen the corresponding target of active ingredients with the possibility not less than 0.5 as the standard,and a molecular network of medicinal material-ingredient-target was established.Lising pelvic congestion syndrome as a keyword,the median of correlation scores was used to search disease databases(OMIM,GeneCards,GrugBank),and the key disease targets were screened out.Based on the common targets of drugs and diseases,the STRING database was used for PPI analysis.Data with a confidence level higher than 0.9 was selected and imported into Cytoscape software for network topology analysis to screen out the top 5 core components and the top 10 core targets.The core targets were imported into Metascape database for GO and KEGG analysis.Finally,AutoDock Vina software was used to perform molecular docking between core components and core targets.Results:Forty-two active ingredients and 137 related drug targets,1 251 disease targets and 39 common targets were obtained.By GO and KEGG analyses,669 items of biological process,26 items of cell component,62 items of molecular function and 164 signaling pathways of KEGG were obtained.The molecular docking results showed that five core components(top 5 in degree value)including quercetin,kaferol and chrysin had good binding activities with 15 core targets(top 15 in degree value)including TNF,AKT1,SRC and EGFR.Conclusion:The Taohe Chengqi decoction may regulate EGFR-TKI resistance,estrogen,PI3K-Akt,RAP1,RAS,prolactin and other signaling pathways to promote the formation of new blood vessels,repair damaged blood vessels,dilate blood vessels,regulate blood vessel dilation,thereby reducing blood pressure and improving blood viscosity to treat PCS.It provides reference for further study on the pharmacodynamic substances and action mechanism of the Taohe Chengqi decoction in treating blood stasis syndrome.
The Taohe Chengqi decoctionPelvic congestion syndromeNetwork pharmacologyMass spectrometryMolecular docking
NETL
NSTL
万方数据
