摘要
目的 运用网络药理学和分子对接技术探讨制痂酊治疗Ⅱ度烧伤的作用机制。方法 从中药系统药理学数据库与分析平台(TCMSP)、GeneCards数据库和OMIM数据库筛选制痂酊的有效成分及烧伤的相关靶点;通过Cytoscape软件绘制相关靶点图以及疾病网络;用Metascape平台进行潜在靶点进行基因功能(GO)富集分析和基因百科全书(KEGG)通路分析;用AutoDockTools进行分子对接。结果 筛出有效成分19个,靶点交集179个。主要涉及无机物质反应、细胞对氮化合物反应以及对外来异种刺激的响应,膜筏、囊泡腔和内质网腔等生物学过程。包括AGE-RAGE、PI3K-Akt、IL-17及TNF信号通路等。核心靶点为AKT1、TNF、IL-6、甘油醛-3-磷酸脱氢酶(GAPDH)、TP53等。制痂酊活性成分与多个靶点对接,其中β-谷甾醇与AKT1、GAPDH、TP53有强烈的结合活性。结论 制痂酊中槲皮素、山柰酚、汉黄芩素、β-谷甾醇等核心活性成分可能通过作用于AKT1、GAPDH、TP53、IL-6等靶点,调控AGE-RAGE、PI3K-Akt、IL-17、TNF等信号通路,辅助缓解烧伤。本研究为明确制痂酊治疗烧伤类疾病作用机制奠定了理论基础。
Objective To explore the mechanism of Medicoscab tincture in the treatment of second-degree burns based on network pharmacology and molecular docking technology.Methods The effective components of the tincture were screened by the TCMSP;the effective components of the tincture and burn related targets were screened by GeneCards and OMIM database;Cytoscape 3.7.2 software was used to draw“Chinese medicine-disease-effective components-targets”network diagram;the related gene ontology(GO)functions and pathways of the tincture were obtained through GO enrichment analysis and Kyoto encyclo-pedia of genes and geomes(KEGG)pathway analysis on the targets through Metascape platform;the pathway bubble diagram was constructed by the pathways enriched in the KEGG database,and finally verified by AutoDockTools for molecular alignment.Results 19 effective components and 179 target intersections of Medicoscab tincture were selected.GO analysis showed the intervention burns process mainly involved the reaction of inorganic substances,the reaction of cells to nitrogen compounds,and the response to xenobiotic stimuli,as well as biological processes such as membrane rafts,vesicular cavities,transcriptional regulatory factor complexes,receptor complexes,and endoplasmic reticulum cavities.KEGG analysis showed the function mainly includes AGE-RAGE signal pathway,PI3K-Akt signal pathway,IL-17 signal pathway,TNF signal pathway,etc.Analysis of cytoscape software showed the core targets were AKT1,TNF,IL-6,GAPDH,TP53,etc.Molecular docking showed that the active components of Medicoscab tincture were docking with multiple targets,among whichβ-sitosterol had strong binding activity with AKT1,GAPDH and TP53.Conclusion Quercetin,kaempferol,baicalein,β-sitosterol and other core active ingredients in the tincture of making scabs,which could assist in the relief of burns,regulate the signalling pathways such as AGE-RAGE,PI3K-Akt,IL-17,TNF and so on by acting on the targets of AKT1,GAPDH,TP53,IL-6 and so on.This study laid a theoretical foundation for clarifying the mechanism of action of tincture of scab making for the treatment of burn-like diseases.
作者
张强
李静
刘越
储晓琴
ZHANG Qiang;LI Jing;LIU Yue;CHU Xiaoqin(Pharmaceutical Department,Nanjing Gulou Hospital Group Anqing Petrochemical Hospital,Anqing 246002,China;School of Pharmacy,Anhui University of Chinese Medicine,Hefei 230012,China)
出处
《药学实践与服务》
2025年第8期377-382,399,共7页
Journal of Pharmaceutical Practice and Service
基金
安徽省科技重大专项(201903a07020007)。
关键词
制痂酊
烧伤
网络药理学
分子对接技术
medicoscab tincture
burn
network pharmacology
molecular docking technology
