基于网络药理学及分子对接探究吴氏侗药烧伤油治疗烧烫伤的作用机制  

Study on the Molecular Mechanism of Wu’s Dong Medicine Burn Oil in the Treatment of Burns Based on Network Pharmacology and Molecular Docking

作　　者：兰岚 唐佳璇 罗成浩 崔瑾 Lan Lan;Tang Jiaxuan;Luo Chenghao;Cui Jin(Graduate School of Guizhou University of Traditional Chinese Medicine,Guiyang 550002,China)

机构地区：[1]贵州中医药大学研究生院,贵阳550002

出　　处：《中国药师》2022年第8期1358-1365,共8页China Pharmacist

基　　金：国家重点研发计划社发领域后补助项目(编号:黔科合后补助2020[3004])。

摘　　要：目的:基于网络药理学和分子对接技术探讨吴氏侗药烧伤油治疗烧烫伤的潜在作用机制。方法:在中药系统药理学数据库与分析平台(TCMSP)数据库中检索吴氏侗药烧烫伤油的相关活性成分和作用靶点,使用人类孟德尔遗传病数据库(MOIM)、人类基因综合分析数据库(GeneCards)数据库查找与烧烫伤相关的靶点,利用String、DAVID、Metascape数据库和Cytoscape3.9.0软件对治疗烧烫伤的共同靶点构建蛋白-蛋白相互作用网络(PPI),并对潜在靶点进行基因本体(GO)和京都基因与基因组百科全书(KEGG)分析,最后采用SYBYL-X2.0进行分子对接验证。结果:筛选出吴氏侗药烧烫伤油治疗烧烫伤共涉及141个有效成分和160个共同靶点;GO功能富集提示治疗烧烫伤的生物学过程主要与药物反应、凋亡过程的负调控、凋亡过程、对脂多糖的反应、老化、RNA聚合酶Ⅱ启动子转录的正调控、积极调控一氧化氮生物合成过程等有关;KEGG通路分析主要涉及癌症通路、乙型肝炎、糖尿病并发症中的晚期糖基化产物(AG)E-晚期糖基化终末产物受体(RAGE)信号通路、肿瘤坏死因子(TNF)信号通路、癌症中的蛋白多糖等通路信息;分子对接验证结果显示吴氏侗药烧伤油能与“成分-疾病-靶点网络”中自由度排名前3个靶点丝氨酸/苏氨酸蛋白激酶1(AKT1)、TNF、白细胞介素6(IL-6)具有较好的亲和性。结论:通过网络药理学证实了吴氏侗药烧烫伤油多途径、多成分、多靶点、整体调节的作用特点,预测了吴氏侗药烧烫伤油治疗烧烫伤可能具有的作用机制,为其之后进行药物活性成分研究验证奠定理论基础。Objective: To explore the potential action mechanism of Wu’s Dong medicine burn oil in the treatment of burns based on network pharmacology and molecular docking technique. Methods: The relevant active ingredients and action targets of Wu’s Dong medicine burn oil were searched in the TCMSP database, the burn-related targets were identified using MOIM and GeneCards databases, protein-protein interaction networks were constructed using String, DAVID, Metascape databases and Cytoscape software for common targets in the treatment of burns(PPI), Gene Ontology(GO) and Kyoto Encyclopedia of Genes and Genomes(KEGG) analyses of potential targets were performed, and finally molecular docking validation was performed using SYBYL-X2.0.Results: The screening of Wu’s Dong medicine burn oil for the treatment of burns involved a total of 141 active ingredients and 160 common targets;GO functional enrichment suggested that the biological process of treating burns was mainly related to drug response, negative regulation of apoptosis process, apoptosis process, response to lipopolysaccharide, aging, positive regulation of RNA polymerase Ⅱ promoter transcription and positive regulation of nitric oxide biosynthesis process, etc. The KEGG pathway analysis mainly involved the information of cancer pathway, AGE-RAGE signaling pathway in hepatitis B, diabetes complications, TNF signaling pathway, proteoglycans in cancer and other pathways;molecular docking verification results showed that Wu’s Dong medicine burn oil had good affinity with the top 3 targets AKT1, TNF and IL-6 in the “component-disease-target network” in terms of freedom. Conclusion: Through network pharmacology, the characteristics of multi-channel, multi-component, multi-target and overall regulation of Wu’s Dong medicine burn oil are confirmed, and the possible mechanism of Wu’s Dong medicine burn oil in the treatment of burn and scald is predicted, which lays theoretical foundation for the later research and verification of drug active ingredients.

关 键 词：烧烫伤 吴氏侗药烧伤油 网络药理学 分子对接 作用机制 

分 类 号：R285.5[医药卫生—中药学]