| 摘要: |
| 目的：通过网络药理学及分子对接技术探究白芷-补骨脂-乌梅治疗白癜风-高尿酸血症的作用机制。方法：通用中药系统药理学数据库与分析平台（Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform ，TCMSP）、中医药综合数据库（Traditional Chinese Medicine Integrative Database ，TCMID）、本草组鉴（A high-throughput experiment- and reference-guided database of traditional Chinese medicine ，HERB）等数据库检索白芷-补骨脂-乌梅的主要活性成分以及相关靶点，采用通用蛋白质资源数据库（Universal Protein Resourse ，UniProt）进行靶点蛋白与基因名的转换。在基因卡片（The Human Gene Database，GeneCards）、在线人类孟德尔遗传数据库（Online Mendelian Inheritance in Man ，OMIM）及疾病基因网络数据库（Disease Gene Network ，Disgenet）检索白癜风和高尿酸血症相关靶点，借助韦恩图查找白芷-补骨脂-乌梅与白癜风-高尿酸血症相关联的核心靶点基因，对核心靶点基因进行蛋白质-蛋白质相互作用（protein-protein interatction，PPI）网络分析、基因本体（gene ontology， GO）功能注释和京都基因与基因组数据库（Kyoto Encyclopedia of Genes and Genomes， KEGG）通路富集分析。采用AutoDock 1.5.7 版进行分子对接，并应用PyMOL分子图形系统（PyMOL Molecular Graphics System ， PyMOL）2.5.2 软件对对接结果进行可视化分析。结果：通过网络药理学筛选获得白芷-补骨脂-乌梅有效成分47种，关键靶点基因 50 个，其中以槲皮素（quercetin）、山柰酚（ kaempferol）等为重要活性成分，以肿瘤坏死因子（tumor necrosis factor，TNF）、白细胞介素-6（interleukin-6， IL-6）、白细胞介素-1β（interleukin-1β， IL-1β）等靶点作用较为突出。KEGG通路富集分析结果提示白芷-补骨脂-乌梅药对可能通过调节晚期糖基化终末产物-晚期糖基化终末产物受体（advanced glycation end products- receptor for advanced glycation end products ，AGE-RAGE）信号通路、病毒感染信号通路等发挥治疗作用。分子对接结果显示槲皮素、山柰酚等活性成分与TNF、IL-6、IL-1β等核心靶点之间的结合力较稳定。结论：白芷-补骨脂-乌梅药对能够从多基因、多靶点、多途径治疗白癜风-高尿酸血症，为进一步的临床药物研究和治疗途径提供了数据支持。 |
| 关键词: 白癜风 高尿酸血症 白芷-补骨脂-乌梅 网络药理学 分子对接技术 |
| DOI： |
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| Mechanism of action of Radix Angelicae Dahuricae-Fructus Psoraleae-Fructus Pruni Mume in treatment of leucodermahyperuricemia: A study based on network pharmacology and molecular docking |
| SHI Xin,LEI Ming,WANG Shengming |
| (Yinchuan Municipal Hospital of Traditional Chinese Medicine，Ningxia Medical University，Yinchuan 750004，Ningxia，China; School of Traditional Chinese Medicine，Ningxia Medical University，Yinchuan 750004，Ningxia，China) |
| Abstract: |
| Objective: To investigate the mechanism of action of Radix Angelicae Dahuricae-Fructus Psoraleae-Fructus Pruni Mume in the treatment of leucoderma-hyperuricemia based on network pharmacology and molecular docking. Methods: TCMSP，TCMID，and HERB databases were used to obtain the main active components of Radix Angelicae Dahuricae-Fructus Psoraleae-Fructus Pruni Mume and their related targets，and UniProt database was used to convert the names of target proteins into gene names. GeneCards，OMIM，and Disgenet were used to identify the targets associated with leucoderma and hyperuricemia. Venn diagram was used to obtain the core target genes between Radix Angelicae Dahuricae-Fructus Psoraleae-Fructus Pruni Mume and leucoderma-hyperuricemia，and protein-protein interaction analysis，gene ontology function annotation，and Kyoto Encyclopedia of Genes and Genomes （KEGG） pathway enrichment analysis were performed for the core target genes. AutoDock 1.5.7 was used to perform molecular docking，and PyMOL 2.5.2 was used to perform visual analysis of the results of molecular docking. Results: A total of 47 active components of Radix Angelicae Dahuricae-Fructus Psoraleae-Fructus Pruni Mume were obtained by network pharmacology，as well as 50 key target genes，among which quercetin and kaempferol were important active components and tumor necrosis factor （TNF），interleukin-6 （IL-6），and interleukin-1β （IL-1β） were important targets. The KEGG pathway enrichment analysis showed that Radix Angelicae Dahuricae-Fructus Psoraleae-Fructus Pruni Mume might exert a therapeutic effect by regulating the advanced glycation end products-receptor for advanced glycation end products signaling pathway and the viral infection signaling pathway. Molecular docking showed that the active components including quercetin and kaempferol had stable binding with the core targets such as TNF，IL-6，and IL-1β. Conclusion: The drug combination of Radix Angelicae Dahuricae-Fructus Psoraleae-Fructus Pruni Mume can exert a therapeutic effect on leucoderma and hyperuricemia through multiple genes，targets，and pathways，which provides data support for further research on drugs and treatment pathways. |
| Key words: leucoderma hyperuricemia Radix Angelicae Dahuricae-Fructus Psoraleae-Fructus Pruni Mume network pharmacology molecular docking |
