基于网络药理学和分子对接探讨黄精抗衰老的作用机制

doi:10.14088/j.cnki.issn0439-8114.2023.10.018

摘要/Abstract

摘要： 利用网络药理学和分子对接揭示黄精（Polygonati Rhizoma）抗衰老的物质基础及作用机制。通过TCMSP数据库获取黄精的化学成分,借助Swiss target prediction数据库收集黄精的化学成分对应的相关靶点;在GeneCards、OMIM、DiGSeE、HAGR数据库中筛选衰老疾病的相关靶点;利用Venny 2.1在线软件获取药物与疾病的共同靶点;由Cytoscape 3.8.2软件绘制药物-成分-靶点-疾病网络;利用STRING数据库构建蛋白质相互作用网络;通过DAVID数据库进行GO功能和KEGG通路富集分析,运用AutoDock软件对关键的活性成分和作用靶点进行分子对接验证。结果表明,黄精的12个有效成分通过调控81个靶点和79条信号通路产生抗衰老作用,5个关键的化学成分为黄芩素、4′,5 -二羟基黄酮、甘草素、（2R）-7-羟基-2-（4-羟基苯基）-苯并四氢吡喃-4-酮、zhonghualiaoine 1,可通过EGFR、VEGFA、HIF1A、ESR1、STAT3等关键靶蛋白介导癌症途径,癌症中的蛋白多糖、HIF-1、Ras、癌症的中枢碳代谢、PI3K-Akt、FoxO、Rap1等信号通路发挥抗衰老作用。分子对接表明筛选的靶点蛋白与有效活性成分具有较好的结合活性。

关键词: 黄精（Polygonati Rhizoma）, 衰老, 网络药理学, 分子对接, 作用机制

Abstract: The material basis and mechanism of anti-aging of Polygonati Rhizoma were revealed by network pharmacology and molecular docking. The chemical composition of Polygonati Rhizoma was obtained through TCMSP database; and the relevant target corresponding to the chemical composition of Polygonati Rhizoma was collected through Swiss target prediction database; the relevant targets of aging diseases were screened in GeneCards, OMIM, DiGSeE and HAGR databases; Venny 2.1 online software was used to obtain the common targets of drugs-disease; the“drug-ingredient-target-disease” network was constructed by using the software Cytoscape 3.8.2; the protein interaction network was constructed by using STRING database; GO functional enrichment and KEGG pathway enrichment analysis were carried out through DAVID database, and molecular docking verification of key active ingredients and action targets was performed using AutoDock software. The results showed that 12 active components of Polygonati Rhizoma produced anti-aging effects by regulating 81 targets and 79 pathways. The five key chemical components were baicalein, 4′,5-dihydroxyflavone, glycyrrhizin, （2R）-7-hydroxy-2-（4-hydroxyphenyl）chroman-4-one, and zhonghualiaoine 1, which could mediate pathways in cancer, proteoglycans in cancer, HIF-1, Ras, central carbon metabolism in cancer, PI3K-Akt, FoxO, Rap1 and other signaling pathways through EGFR, VEGFA, HIF1A, ESR1, STAT3 and other key target proteins to play anti-aging roles. Molecular docking showed that the screened target protein had good binding activity with the active ingredient.

Key words: Polygonati Rhizoma, aging, network pharmacology, molecular docking, mechanism of action

中图分类号:

R285

柯昌虎, 严慧, 赵阳, 朱军, 李志浩. 基于网络药理学和分子对接探讨黄精抗衰老的作用机制[J]. 湖北农业科学, 2023, 62(10): 100-108.

KE Chang-hu, YAN Hui, ZHAO Yang, ZHU Jun, LI Zhi-hao. Study on anti-aging mechanism of Polygonati Rhizoma based on network pharmacology and molecular docking[J]. HUBEI AGRICULTURAL SCIENCES, 2023, 62(10): 100-108.

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