基于网络药理学和分子对接探究山楂调节氧化应激的作用机制

doi:10.16431/j.cnki.1671-7236.2023.01.041

Abstract

Abstract: 【Objective】 The purpose of the experiment was to study the active components and potential mechanism of hawthorn in regulating oxidative stress by using network pharmacology and molecular docking methods.【Method】 The active chemical ingredients and potential targets of hawthorn were screened by TCMSP database, and the potential targets were standardized in Uniprot database.Targets related to oxidative stress were screened out by GeneCards and OMIM databases.The overlapping targets of hawthorn and oxidative stress were gained via Venny 2.1.0.STRING database and Cytoscape 3.8.0 software were used to construct the hawthorn-main active ingredients-target network and protein-protein interaction (PPI) network to screen the core targets.AutoDocks Tools 1.5.7 and AutoDock Vina 1.1.2 were used to perform molecular docking.DAVID database was used for GO function enrichment analysis and KEGG pathway annotation.【Result】 Active ingredients of hawthorn were screened, including quercetin, kaempferol, isorhamnetin, stigmasterol, sitosterol, and ent-epicatechin.185 and 9 647 potential targets were identified respectively based on the main active ingredients of hawthorn and oxidative stress.A total of 171 overlapping targets of hawthorn and oxidative stress were screened, including AKT1, TP53, TNF, IL6, HMOX1, MPO, NQO1, et al.The results of molecular docking showed that the 6 active ingredients of hawthorn showed high binding activity with these targets, with NQO1 to stigmasterol and sitosterol, and AKT1 to quercetin, kaempferol and epicatechin being the most.GO function analysis showed that the prevention of oxidative stress by hawthorn involved 987 items, biological processes mainly included positive regulation of transcription from RNA polymeraseⅡ promoter, cytokine-mediated signaling pathway, positive regulation of transcription DNA-templated.While KEGG annotation identified several signal pathways, including TNF, IL17 and MAPK.【Conclusion】 This study revealed that hawthorn might regulate oxidative through multiple ingredients, targets and pathways, which would provide a scientific basis for analyzing the precious anti-oxidative mechanism.

Key words: hawthorn; network pharmacology; molecular docking; oxidative stress; mechanism

CLC Number:

S853.74

ZHANG Zufeng, ZHANG Yuxin, SUN Yuelong, ZHENG Wei, LI Xiumei. Study on Mechanism of Hawthorn in Regulating Oxidative Stress Based on Network Pharmacology and Molecular Docking[J]. China Animal Husbandry & Veterinary Medicine, 2023, 50(1): 408-420.

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Study on Mechanism of Hawthorn in Regulating Oxidative Stress Based on Network Pharmacology and Molecular Docking

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