| 石文清,唐春丽,杨力龙,黄庆,农必华,林忆龙.基于网络药理学和分子对接的四妙凉血颗粒质量控制研究[J].中国药事,2022,36(5):511-525 |
| 基于网络药理学和分子对接的四妙凉血颗粒质量控制研究 |
| Study on Quality Control of Simiao Liangxue Capsules Based on Network Pharmacology and Molecular Docking |
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| DOI：10.16153/j.1002-7777.2022.05.005 |
| 中文关键词: 四妙凉血颗粒 急性痛风性关节炎 网络药理学 分子对接 质量控制 |
| 英文关键词: Simiao Liangxue capsules acute gouty arthritis network pharmacology molecular docking quality control |
| 基金项目:广西自然科学基金项目(编号 2020GXNSFAA259059) |
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| 中文摘要: |
| 目的： 通过网络药理学和分子对接筛选四妙凉血颗粒(SMLXC)对急性痛风性关节炎(AGA) 的潜在有效成分，并测定SMLXC中3个成分的含量方法： 通过TCMSP和BATMAN-TCM数据库，获取 SMLXC中药材的活性成分，同时检索TCMSP、Swiss Target Prediction、STITCH数据库进行靶点预测。 使用OMIM、GeneCards数据库查找AGA疾病靶点，通过Venny 2.1软件筛选成分靶点和疾病靶点的交集作为SMLXC治疗AGA的作用靶点。通过David数据库进行GO和KEGG富集分析。通过靶点网络分析，寻找相关通路的关键靶点。使用Discovery Studio进行分子对接，筛选抗炎核心成分，通过高效液相色谱法测定其中3个成分的含量结果： 筛选出与SMLXC相关的活性化合物102个，药物相关靶点239个；SMLXC 与AGA的共同靶点30个；GO富集分析显示，SMLXC治疗痛风主要与细胞因子的活性调控、炎症反应等 109条生物过程有关；KEGG富集分析显示，SMLXC可能通过TNF、NLRs和TLR等信号通路治疗痛风； 可视化分析显示，PTGS2、MAPK14、MAPK1、IL-6等12个靶点可能是SMLXC治疗AGA的关键靶点；分子对接结果显示，小檗碱、落新妇苷等5个化合物与PTGS2有良好的对接活性。含量测定实验结果表明， SMLXC中含量测定结果由高到低依次为小檗碱(2.0008 mg·g-1)、落新妇苷(1.6583 mg·g-1)、山奈酚(1.5428 mg·g-1)结论： SMLXC通过干预炎症、细胞因子的活性调控等相关通路达到治疗AGA的作用，建立的SMLXC的含量测定方法准确、稳定，为控制SMLXC的质量提供实验依据。 |
| 英文摘要: |
| The potential effective ingredients of Simiao Liangxue capsule (SMLXC) against acute gouty arthritis (AGA) were to be screened by network pharmacology and molecular docking, and the content of three anti-inflammatory components in SMLXC was to be determined. Methods: The active compounds of SMLXC were obtained from TCMSP and BATMAN-TCM databases, and target prediction was performed by retrieving TCMSP, Swiss Target Prediction and STITCH databases. The AGA-related disease targets were retrieved by OMIM and GeneCards databases. The intersection of ingredient targets and disease targets screened by Venny 2.1 software was taken as SMLXC therapeutic targets against AGA. GO and KEGG enrichment analyses were performed by DAVID database. Through target network analysis, the key targets of related pathways were found. The anti-inflammatory core components were screened by Discovery Studio to conduct molecular docking, and the content of three components in SMLXC was determined by high performance liquid chromatography. Results: A total of 102 active compounds related to SMLXC, 239 drug-related targets and 30 shared targets of SMLXC and AGA were screened. GO enrichment analysis indicated that the SMLXC treatment for gout might be related to 109 biological processes, such as the active regulation of cytokine and inflammatory response. KEGG enrichment analysis also showed that SMLXC might treat gout through signaling pathways, including TNF, NLRs and TLR. Visualization analysis indicated that 12 targets, including PTGS2, MAPK14, MAPK1, and IL-6, might be the key targets for SMLXC treatment of AGA. The results of molecular docking showed that five compounds including berberine and astilbin, etc. had good docking activity with PTGS2. The results of the content determination showed that the content of berberine in SMLXC was the highest (2.0008 mg·g-1), followed by astilbin (1.6583 mg·g-1) and kaempferol (1.5428 mg·g-1). Conclusion: SMLXC might achieve the therapeutic effect against AGA by intervening in inflammation, active regulation of cytokines and other related pathways, and an accurate and stable content determination method of SMLXC was established, which may lay an experimental basis for controlling the quality of SMLXC. |
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