基于网络药理学和分子对接技术研究苗药田基黄抗HBV的作用机制 Study on Anti-HBV Mechanism of Miao Tianjihuang Based on Network Pharmacology and Molecular Docking Technology

张 永豪¹, 皮 荣娇¹, 姜 德文¹, 申 宗林¹, 禹 俊梅¹, 刘 书华¹, Yonghao Zhang², Rongjiao Pi², Dewen Jiang², Zonglin Shen², Junmei Yu², Shuhua Liu²
1、黔东南民族职业技术学院
2、Qiandongnan Nationality Technical College

摘要

目的：运用现代网络药理学和分子对接技术探讨苗药田基黄的活性成分和抗乙型肝炎病毒（HBV）的作用机制。方法：运用SwissADME、SwissTargetPrediction、GeneCards等药理技术。采用String靶标-靶标相互作用分析、David进行GO功能聚类、KEGG通路富集分析，Autodock vina分子对接。结果：从田基黄中筛选类药性较高56个化合物，作用于566个靶标。与HBV相关靶标394个，获得52个活性成分、566个靶标的化学活性成分-靶标相互作用网络。靶标-靶标作用显示AKT1、TNF、EGFR、CASP3、SRC和HSP90AA1起关键作用。分子对接显示与蛋白对接打分且优于7.5 kcal/mol的化学成分有47个。结论：田基黄的化学活性成分作用于CA1、ESR1和ESR2等靶标调节多条信号通路发挥抗病毒、免疫调节和抑制细胞因子等作用，进而对抗HBV发挥治疗作用。 Objective: To investigate the active components and anti-HBV mechanism of Miao Tianjihuang by modern network pharmacology and molecular docking technique.Methods: SwissADME, SwissTargetPrediction, GeneCards and other pharmacological techniques were used.String target-target interaction analysis, David's GO functional clustering, KEGG pathway enrichment analysis,Autodock vina molecular docking were used.RESULTS: Fifty-six compounds were screened from Tianjihuang, and their properties were higher than those of the others.There were 394 targets related to HBV, and 52 active components and 566 targets were obtained.Target-target effects showed that AKT1, TNF, EGFR, CASP3, SRC and HSP90AA1 played key roles.Molecular docking showed that there were 47 chemical components which were better than 7.5 kcal/mol.Conclusion: The chemical active components of Tianjihuang can regulate many signal pathways, such as CA1, ESR1 and ESR2, and exert antiviral, immunomodulatory and cytokine-inhibiting effects, so as to antagonize HBV.

关键词

田基黄；乙型肝炎病毒（HBV）；网络药理学；分子对接 Tianjihuang; hepatitis B virus (HBV); network pharmacology; molecular docking

参考

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