中医学报2024，Vol.39Issue(6)：1314-1322,9.DOI:10.16368/j.issn.1674-8999.2024.06.219
基于网络药理学和分子对接探讨肾衰胶囊治疗慢性肾功能衰竭的作用机制
Mechanism of Shenshuai Capsule in Treating Chronic Renal Failure Based on Network Pharmacology and Molecular Docking
摘要
Abstract
Objective:To investigate the mechanism of Shenshuai Capsule in the treatment of chronic renal failure(CRF)based on net-work pharmacology and molecular docking.How:(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,TCMSP and BATMAN-TCM databases were used to search the active ingredients of kidney failure capsules.Active ingredients were screened based on PubChem database and Swis-sADME platform,and their targets were retrieved through Swiss Target Prediction database.CRF disease targets were retrieved from OMIM,TTD and GeneCards databases.The targets of Shenshuai Capsule and CRF were intersected and imported into STRING database to construct protein-protein interaction(PPI)network.Topological analysis of PPI network was performed by Cytoscape 3.10.0 soft-ware and CytoNCA plug-in to screen the core targets of Shenshuai Capsules for CRF treatment.The intersection targets were imported into the DAVID database for Gene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analysis.Final-ly,AutoDock Tools 1.5.7 software was used to perform molecular docking between active ingredients and core targets.Results:There were 78 active ingredients and 897 targets in Shenshuai Capsule.There were 2546 disease targets of CRF,and 329 intersection targets of Shenshuai Capsule and CRF.The core targets of Shenshuai Capsule for CRF treatment include signal transducer and activator of tran-scription 3(STAT3),phosphoinositid-3-kinase regulatory subunit 1(PIK3R1),AKT serine/threonine kinase 1(AKT1),etc.The biological processes involved in GO analysis include the response to heterogenic stimuli and protein phosphorylation,molecular functions include protein tyrosine kinase,ATP binding,etc.and cell composition includes cell plasma membrane and receptor complex.The KEGG pathway mainly includes PI3K-AKT signaling pathway,HIF-1 signaling pathway,lipid,and atherosclerosis.The results of molecular docking showed that the key active ingredients of Shenshuai Capsule had strong affinity and binding activity with the core target.Conclu-sion:Shenshuai Capsule can play the role of treating CRF through multi-component,multi-target and multi-pathway.关键词
慢性肾功能衰竭/肾衰胶囊/网络药理学/分子对接Key words
chronic renal failure/Shenshuai Capsule/network pharmacology/molecular docking分类
医药卫生引用本文复制引用
涂吉祥,唐桂军,郭泉滢,卢和英..基于网络药理学和分子对接探讨肾衰胶囊治疗慢性肾功能衰竭的作用机制[J].中医学报,2024,39(6):1314-1322,9.基金项目
河南省中医管理局首批中医拔尖人才培养项目{豫中医科教[2018]35} （）
河南省中医药拔尖课题项目(2019ZYBJ26) （2019ZYBJ26）
河南省科技厅课题项目(212102311088) （212102311088）
