基于网络药理学和分子对接研究十味益脾颗粒的作用机制

doi:10.3976/j.issn.1002-4026.2023.02.005

摘要/Abstract

摘要：

为了挖掘十味益脾颗粒中治疗脾虚食滞症的主要药效成分及其作用机制, 通过相关文献以及中药系统药理学数据库与分析平台获取十味益脾颗粒中10味药材所含的主要化学成分并构建化学成分库,通过多个数据库构建相关靶点库;运用Genecards数据库、OMIM数据库、TTD数据库搜索积食、健脾有关的疾病靶点;通过化学成分-潜在靶点网络筛选关键成分和关键靶点,构建中药-关键成分-关键靶点-疾病网络筛选核心成分和核心靶点;使用SwissADME数据库对核心成分进行分析;采用CB-Dock网站进行分子对接。结果表明,槲皮素、茯苓酸A、茯苓酸C、β-谷甾醇是十味益脾颗粒中的核心成分,CA2、PTGS1、PTGS2是十味益脾颗粒作用的核心靶点。分子对接结果显示核心成分与核心靶点的亲和作用较好。该研究为深入诠释十味益脾颗粒的作用机制和临床应用提供了理论基础和数据支撑。

关键词: 十味益脾颗粒, 网络药理学, 分子对接, 作用机制, 化学成分

Abstract:

To investigate the major active ingredients and mechanism of Shiweiyipi Granules in treating spleen deficiency and food syndrome. With the help of related papers and the traditional Chinese medicine system pharmacology database and analysis platform, we obtained the major chemical compounds of 10 medicines from Shiweiyipi Granules in order to construct a chemical composition library. We also built a related target library using multiple databases. In addition, disease targets related to food accumulation and spleen strengthening were obtained from the Genecards, OMIM, and TTD databases. The chemical compositions-potential targets network was used to screen the key components and targets. The core components and targets were selected through the TCM-key components-key targets disease network; the core components were analyzed using the SwissADME database; and the CB Dock website was used for molecular docking. The results revealed that quercetin, poricoic acid A, poricoic acid C, and β-sitosterol were the core compounds of Shiweiyipi Granules, whereas CA2, PTGS1, and PTGS2 were the core targets of Shiweiyipi Granules. The molecular docking results showed that the core ingredients had a good affinity for the core targets. This study provided a theoretical basis and data support for further interpretation of the action mechanism and clinical application of Shiweiyipi Granules.

Key words: Shiweiyipi Granules, network pharmacology, molecular docking, mechanism, compounds

中图分类号:

R285.5

刘纹纹, 李长庚, 孔娜, 刘双, 董红敬. 基于网络药理学和分子对接研究十味益脾颗粒的作用机制[J]. 山东科学, 2023, 36(2): 33-40.

LIU Wenwen, LI Changgeng, KONG Na, LIU Shuang, DONG Hongjing. Study on the mechanism of Shiweiyipi Granules based on network pharmacology and molecular docking[J]. Shandong Science, 2023, 36(2): 33-40.

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核心成分	Lipinski	Veber	生物利用度得分
槲皮素	Yes	Yes	0.55
茯苓酸A	Yes	Yes	0.56
茯苓酸C	Yes	Yes	0.85
β-谷甾醇	Yes	Yes	0.55

核心成分	核心靶点蛋白结合能
核心成分	CA2	PTGS1	PTGS2
槲皮素	-7.5	-8.6	-9.4
茯苓酸A	-7.1	-7.5	-7.8
茯苓酸C	-7.1	-7.9	-7.8
β-谷甾醇	-7.1	-7.9	-8.3