基于网络药理学和分子对接分析赤芍抗氧化应激作用的活性成分及其机制

doi:10.16431/j.cnki.1671-7236.2023.03.037

Abstract

Abstract: 【Objective】 The purpose of this experiment was to analyze the effective active ingredients of Radix Paeoniae Rubra on antioxidative stress and its molecular mechanism using network pharmacology and molecular docking technology.【Method】 Active ingredients and related targets of Radix Paeoniae Rubra were collected from TCMSP database and then converted into gene names using UniProt database.Targets related to oxidative stress were collected from GeneCards and OMIM databases,and the intersection targets of Radix Paeoniae Rubra and oxidative stress were obtained by Veeny online platform.Subsequently,protein-protein interaction (PPI) network map and a Radix Paeoniae Rubra-target-oxidative stress visualization network for topological analysis were established by STRING database and Cytoscape 3.8.0 software,and then key targets were identified.The active ingredients and antioxidant signaling pathways of Radix Paeoniae Rubra were determined by GO function and KEGG pathway enrichment analysis with Metascape database.AutoDock and PyMol softwares were used to perform molecular docking verification of the core target of Radix Paeoniae Rubra.【Result】 12 active ingredients in Radix Paeoniae Rubra were screened,including baicalein,beta-sitosterol,ellagic acid,stigmasterol,(+)-catechin,etc.There were 76 active ingredients targets in Radix Paeoniae Rubra and 4 873 oxidative stress targets,including 69 intersection targets,such as protein kinase B (AKT1),activator protein 1 (JUN),cellular tumor antigen p53 (TP53),tumor necrosis factor (TNF) and caspase-3 (CASP3), etc.The results of GO function and KEGG pathway enrichment analysis revealed that antioxidative stress of Radix Paeoniae Rubra might be related to the phosphatidylinositol-3-kinase-threonine-protein kinase (PI3K-Akt),neurofibromin-κB (NF-κB),and other signaling pathways.Moreover,the results of molecular docking showed that the main active ingredients of Radix Paeoniae Rubra,baicalein and beta sitosterol,had good binding ability to the core targets.【Conclusion】 The active ingredients such as baicalein,beta sitosterol and ellagic acid in Radix Paeoniae Rubra might play an antioxidative stress role by regulating key targets in PI3K-Akt,NF-κB,interleukin-17 (IL17) and other signaling pathways.

Key words: Radix Paeoniae Rubra; antioxidative stress; mechanism of action; network pharmacology; molecular docking

CLC Number:

S853.74

DOU Jiahong, WANG Ziying, YANG Juan, ZHOU Weiwei, ZHANG Tongcun, HE Hongpeng, DAI Xiaofeng, LI Xiumei. Analysis of the Active Ingredients and Mechanism of Radix Paeoniae Rubra Antioxidative Stress Based on Network Pharmacology and Molecular Docking[J]. China Animal Husbandry and Veterinary Medicine, 2023, 50(3): 1229-1240.

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Analysis of the Active Ingredients and Mechanism of Radix Paeoniae Rubra Antioxidative Stress Based on Network Pharmacology and Molecular Docking

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