基于网络药理学和分子对接探讨补肾活血汤“从虚从瘀”治疗骨质疏松症的分子机制
Based on network pharmacology and molecular docking to explore the molecular mechanism of Bushen Huoxue Decoction "from deficiency and stasis" in the treatment of osteoporosis
  
DOI:10.3969/j.issn.1006-7108.2021.04.013
中文关键词:  骨质疏松  从虚从瘀  网络药理学  分子对接
英文关键词:osteoporosis  deficiency and stasis  network pharmacology  molecular docking
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作者单位
岳志军1 姜自伟1 李紫阁1 李绍烁2 阮冠龙1 王睿1 赵京涛1* 1.广州中医药大学第一临床医学院广东 广州 510405 2.南京中医药大学无锡附属医院江苏 无锡 214071 
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中文摘要:
      目的 采用网络药理学和分子对接技术探索补肾活血汤“从虚从瘀”治疗骨质疏松症(osteoporosis,OP)的内在分子机制。方法 将补肾活血汤中的药物在TCMSP 、Batman-TCM、化学数据库、TCMID数据库和知网上收集相关化学成分及作用靶点,然后对靶点进行基因注释;对GeneCards和OMIM数据库进行疾病相关靶点检索,获取其对应靶点;然后通过Cytoscape 3.7.2软件将药物成分、疾病及靶点的对应关系构建“中药-成分-靶点-疾病”网络可视化,并从String数据库获取交集靶点数据,构建蛋白互作网络;利用R语言软件对基因进行GO和KEGG富集分析;最后对核心化合物及靶点进行分子对接。结果 共获取补肾活血汤活性化合物171种,共筛选出11个核心成分,预测出对应靶点166个;OP相关靶点1 335个,两者的交集基因共54个;利用PPI蛋白网络共筛选到13个核心靶点蛋白;GO和KEGG富集分析分别得到279个、63个富集结果;分子对接结果显示补肾活血汤治疗骨质疏松过程中,其核心化合物豆甾醇与MAPK1、PPARG以及β-谷甾醇与PPARG具有良好的结合性能。结论 补肾活血汤通过营养支持、免疫调节和抗炎、损伤修复等方面发挥其重要作用,通过网络药理学和分子对接阐释了其“从虚从瘀”治疗骨质疏松的内在分子机制。
英文摘要:
      Objective To explore the internal molecular mechanism of Bushen Huoxue Decoction "from deficiency to stasis" in the treatment of osteoporosis (OP) by network pharmacology and molecular docking technology. Methods The related chemical components and targets of Bushenhuoxue Decoction were collected from tcmsp, Batman TCM, chemical database, tcmid database and HowNet, and then the target was annotated with gene; the disease-related targets were retrieved from geencards and OMIM databases to obtain the corresponding targets; and then, used Cytoscape 3.7.2 software to visualize the corresponding relationship between drug components, diseases and targets to construct a "traditional Chinese medicine component target disease" network, and obtained the intersection target data from string database to construct protein interaction network; useed R language software to analyze gene enrichment of go and KEGG; finally, molecular docking was carried out for core compounds and targets. Results A total of 171 active compounds of Bushen Huoxue Decoction were obtained, 11 core components were screened out, 166 corresponding targets were predicted; 1335 OP related targets, 54 genes were intersected; 13 core target proteins were screened by PPI protein network; 279 and 63 enrichment results were obtained by go and KEGG enrichment analysis; molecular docking results showed that the core compounds stigmasterol and mapk1, PPARG and β-sitosterol had good binding properties with PPARG in the treatment of osteoporosis. Conclusion Bushen Huoxue Decoction plays an important role in nutritional support, immune regulation, anti-inflammatory, damage repair and other aspects. Through network pharmacology and molecular docking, it explains the internal molecular mechanism of "from deficiency to blood stasis" in the treatment of osteoporosis.
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