摘要
[Objectives]The targets and mechanism of Abelmoschus manihot in the treatment of cardiovascular and cerebrovascular diseases were predicted based on UPLC-Q-TOF-MS/MS,network pharmacology and molecular docking techniques.[Methods]UPLC-Q-TOF-MS/MS was applied to rapidly analyze chemical components of A.manihot.Active components and potential targets of A.manihot were retrieved from TCMSP and Swiss Target Prediction database.Cardio-cerebrovascular disease targets were screened using GeneCards database,and Venny 2.1.0 was employed to obtain common targets of A.manihot in the treatment of cardiovascular and cerebrovascular diseases.A PPI network was constructed using String platform.The network topology of Cytoscape.3.10.2 software was used to compute and screen key targets,and GO and KEGG pathway enrichment analysis was carried out in Metascape database to construct a"herb-component-target-pathway-disease"network using Cytoscape.3.10.2 software.Molecular docking was used to predict the binding properties of active ingredients and targets.[Results]The results of UPLC-Q-TOF-MS/MS showed that 56 compounds were identified from A.manihot.The results of network pharmacological analysis showed that 54 active ingredients were screened,and 167 common targets of the A.manihot and cardiovascular and cerebrovascular diseases were identified,among which the key targets were ALB(albumin),IL6(interleukin-6),TNF(tumor necrosis factor),AKT1(serine/threonine protein kinase 1)and GAPDH(glyceraldehyde triphosphate dehydrogenase).KEGG enrichment analysis showed that key signaling pathways include pathways in cancer,lipid and atherosclerosis,PI3K-Akt signaling pathway,Rap1 signaling pathway,proteoglycans in cancer,HIF-1 signaling pathway,cAMP signaling pathway and other signaling pathways.Molecular docking results showed thatα-linolenic acid,naringenin,morin,kaempferol,myricetin,quercetin,ethyl caffeate,ellagic acid and atractyloside A might be the key components of A.manihot in the treatment of cardiovascular and cerebrovascular diseases.[Conclusions]The results suggest that through the combination of UPLC-Q-TOF-MS/MS and network pharmacology and molecular docking methods,it was initially clarified that A.manihot can treat cardiovascular and cerebrovascular diseases through multiple components,multiple targets and multiple pathways.
基金
Supported by Science and Technology Fund Project of Guizhou Provincial Health Commission(gzwjk2024-241).
作者简介
Weixian YANG(1998-),female,master,devoted to research about chemistry and active components of natural medicines;Corresponding author:Chen YAN。
