基于网络药理学及分子对接方法探讨山豆根治疗咽喉痛的潜在作用机制

摘要/Abstract

摘要： 目的:采用网络药理学和分子对接的方法探讨山豆根治疗咽喉痛的作用机制。方法: 通过检索中药系统药理学分析平台数据库(TCMSP)，筛选出山豆根的有效活性成分及潜在作用靶标；同时，从GeneCards数据库、OMIM数据库及DrugBank数据库收集咽喉痛的相关靶标，取两者的交集得到药物-疾病蛋白靶标，筛选出共有靶标基因导入String分析平台进行PPI网络构建，通过Cycoscape软件将结果进行网络化展示；通过R语言筛选出核心靶标蛋白，再用薛定谔Maestro软件进行分子对接验证；借助R软件的Bioconductor集合工具包，利用基因本体(GO)和京都基因和基因组百科全书(KEGG)数据库对交集靶标进行GO功能富集分析和KEGG通路富集分析，并结合相关文献，分析山豆根治疗咽喉痛的可能机制。结果: 从口服生物利用度(OB)与类药性(DL)数值筛选出山豆根21个有效活性成分和172个作用靶标；通过疾病数据库检索到与咽喉痛相关的已知疾病靶标1 962个；筛选出12个核心活性成份和30个核心靶标蛋白，分子对接显示山奈酚(Kaempferol)、槲皮素(Quercetin)、异鼠李素(Isorhamnetin)、芒柄花黄素(Formononetin)、槐果碱(Sophocarpine)、槐定碱(Sophoridine)可能为关键活性成份；山豆根主要作用于流体剪切应力和动脉粥样硬化、晚期糖基化终末产物(AGE)及其受体(RAGE)协同的AGE-RAGE、乙型肝炎及卡波西肉瘤相关疱疹病毒感染等信号通路。结论: 从多维网络分析角度看，山豆根治疗咽喉痛可能是通过多种有效成份、多个作用靶点和多种信号通路共同参与达到消肿、利咽、止痛的疗效。

关键词: font-size:medium, ">网络药理学；分子对接；山豆根；咽喉痛；中药

Abstract: Objective: To explore the mechanism of Sophorae Tonkinensis Radix et Rhizoma in the treatment of sore throat based on network pharmacology and molecular docking. Methods: The effective active ingredients and potential targets of Sophorae Tonkinensis Radix et Rhizoma are collected by the traditional Chinese medicine systems pharmacology analysis platfom database(TCMSP). The targets of throat pain were collected from the GeneCards database, the OMIM database, and the DrugBank database. The common targets of disease-drug were selected based on String analysis platform for protein-protein interaction(PPI) network construction, and the results were displayed by Cycoscape software.The core target proteins were screened by R language, and then to verify its molecular docking by Schrodinger Maestro software. With the Bioconductor collection toolkit of R software, using gene ontology(GO) and Kyoto Encyclopedia of Genes and Genomes(KEGG) database, the GO functional enrichment analysis and KEGG pathway enrichment analysis of the intersection target were carried out, and combined with the related literature, the possible mechanism of Sophorae Tonkinensis Radix et Rhizoma treating sore throat was analyzed. Results: 21 active ingredients and 172 targets of Sophorae Tonkinensis Radix et Rhizoma were selected through oral bioavailability(OB) and drug-like property(DL). A total of 1 962 known disease targets related to sore throat were retrieved from the disease database. 12 core active ingredients and 30 core target proteins were screened out. Molecular docking showed that Kaempferol, Quercetin, Isorhamnetin, Formononetin, Sophocarpine and Sophoridine might be the key active ingredients. Sophorae Tonkinensis Radix et Rhizoma mainly affected the signal pathways such as fluid shear stress and atherosclerosis, AGE-RAGE signaling pathway in diabetic complications, hepatitis B and Kaposi sarcoma-associated herpesvirus infection. Conclusion: From the perspective of multi-dimensional network analysis, the curative effect of Sophorae Tonkinensis Radix et Rhizoma on sore throat probably be achieved through the participation of various effective components, multiple action targets and multiple signal pathways.

Key words: Network pharmacology；Molecular docking；Sophorae Tonkinensis Radix et Rhizoma, Sore throat, Traditional Chinese medicine

中图分类号:

高世龙, 孟馥芬. 基于网络药理学及分子对接方法探讨山豆根治疗咽喉痛的潜在作用机制[J]. 中国医药导刊, 2021, 23(12): 933-942.

GAO Shilong, MENG Fufen. Potential Mechanism of Sophorae Tonkinensis Radix et Rhizoma in the Treatment of Sore Throat based on Network Pharmacology and Molecular Docking[J]. CHINESE JOURNAL OF MEDICINAL GUIDE, 2021, 23(12): 933-942.

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