基于网络药理学和分子对接探讨银花泌炎灵片抗急性肾盂肾炎的作用机制^*

Exploring the mechanism of action of Yinhua Miyanling Tablets against acute pyelonephritis based on network pharmacology and molecular docking

摘要

目的 分析鉴定银花泌炎灵片的化学成分及其治疗急性肾盂肾炎的机制。方法 通过液相色谱-质谱 (LC-MS) 联用技术对银花泌炎灵片的化学成分进行分析和鉴定, 通过网络药理学和分子对接技术探讨其可能的作用机制。结果 LC-MS 技术新鉴定出银花泌炎灵片中 101 个化学成分。网络药理学分析得到核心靶点 126 个; 拓扑学分析筛选出肿瘤坏死因子等 10 个关键靶点, 葛根素等 28 个活性成分; 通路富集分析筛选出晚期糖基化终末产物-晚期糖基化终末产物受体等关键信号通路; 分子对接结果表明, 关键成分和关键靶点的结合能均小于-5 kJ/mol, 可形成稳定的氢键。结论 银花泌炎灵片含多种结构类型化学成分, 可通过 “多靶点-多通路” 发挥抗急性肾盂肾炎作用。

Abstract

Objective To analyse and identify the chemical components of Yinhua Miyanling Tablets, and to explore the mechanism treating acute pyelonephritis. Methods To conduct analysis and identification of the chemical components in Yinhua Miyanling Tablets by integration of liquid chromatography-mass spectrometry (LC-MS), and to explore the possible mechanisms of action by network pharmacology and molecular docking technology. Results A total of 101 chemical components were newly identified in Yinhua Miyanling Tablets by LC-MS. A total of 126 core targets were screened out based on network pharmacology. Based on network pharmacological strategy, a total of 10 key targets such as tumor necrosis factor, 28 key active chemical components such as Puerarin and key pathways such as advanced glycation end products-receptor for advanced glycation end products (AGE-RAGE) were screened out for the hypolipidemic effect of Yinhua Miyanling Tablets. The molecular docking results show that the binding energies between key components and the key targets were all less than -5 kJ/mol, and stable hydrogen bonds can be formed. Conclusion Yinhua Miyanling Tablets contain a variety of structural types of chemical components that could exert an anti-acute pyelonephritis effect through “multi targets-multi pathways”.

关键词

银花泌炎灵片 / 急性肾盂肾炎 / 化学成分 / 网络药理学 / 分子对接

Key words

Yinhua Miyanling Tablets / Acute pyelonephritis / Chemical components / Network pharmacology / Molecular docking

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基金资助

^*吉林省中成药二次开发科技创新中心(YDZJ202402035CXJD)

吉林省中成药二次开发科技创新中心(20210502005ZP)

吉林省科技发展计划项目重大科技专项(20240208009JH)