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网络药理学与分子对接验证芩氏四妙散治疗大鼠慢性前列腺炎的作用机制

Network Pharmacology and Molecular Docking Verify the Mechanism of Qinshi Simiao San in Treating Chronic Prostatitis in the Rat Model.

作者信息

Li Chenxi, Xu Lei, Lin Xuyao, Li Qingrui, Liu Shaoming, Fan Lipeng, Fu Wei, Liu Feiyu, Yuan Zhuojun, Qin Guozheng

机构信息

Yunnan University of Chinese Medicine, Kunming 650500, China.

Aerospace Central Hospital, Beijing 100049, China.

出版信息

Evid Based Complement Alternat Med. 2022 Jan 12;2022:7098121. doi: 10.1155/2022/7098121. eCollection 2022.

DOI:10.1155/2022/7098121
PMID:35069766
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8769824/
Abstract

BACKGROUND

Using network pharmacology and molecular docking, this study aimed to explore the active pharmaceutical ingredients (APIs) and molecular mechanism of Qinshi Simiao San (QSSMS) in the treatment of chronic prostatitis (CP) and verify our findings in the rat model.

METHODS

The APIs of QSSMS and the common targets of QSSMS and CP were screened from the TCMSP database. The STRING database and Cytoscape software were used to construct the network graph. The enriched GO and KEGG pathways were displayed by David software and R software. Molecular docking was performed to visualize key components and target genes. In addition, the rats model of CP was established to verify the molecular mechanism of QSSMS.

RESULTS

Network pharmacology showed that the APIs of QSSMS mainly included quercetin, kaempferol, formononetin, isorhamnetin, and calycosin. QSSMS alleviated CP mainly through the negative regulation of the apoptotic process, oxidation-reduction process, inflammatory response, and immune response. Molecular docking showed that the APIs could bind to the corresponding targets. QSSMS repaired the pathological damage of prostate tissue, upregulated the expression of oxidative stress scavenging enzymes CAT and SOD, and downregulated the peroxidative product MDA, inflammatory factors IL-1, IL-6, TNF-, COX-2, PGE2, and NGF, and immune factors IgG and SIgA.

CONCLUSION

The APIs in QSSMS may inhibit inflammation in the rat CP model by regulating immune and oxidative stress.

摘要

背景

本研究运用网络药理学和分子对接技术，旨在探究萆薢分清饮治疗慢性前列腺炎（CP）的活性药用成分（APIs）及分子机制，并在大鼠模型中验证研究结果。

方法

从中药系统药理学数据库（TCMSP）中筛选萆薢分清饮的活性药用成分以及萆薢分清饮与慢性前列腺炎的共同靶点。利用STRING数据库和Cytoscape软件构建网络图。通过David软件和R软件展示富集的基因本体（GO）和京都基因与基因组百科全书（KEGG）通路。进行分子对接以可视化关键成分和靶基因。此外，建立慢性前列腺炎大鼠模型以验证萆薢分清饮的分子机制。

结果

网络药理学研究表明，萆薢分清饮的活性药用成分主要包括槲皮素、山奈酚、芒柄花素、异鼠李素和毛蕊异黄酮。萆薢分清饮主要通过对凋亡过程、氧化还原过程、炎症反应和免疫反应的负调控来缓解慢性前列腺炎。分子对接显示活性药用成分可与相应靶点结合。萆薢分清饮修复了前列腺组织的病理损伤，上调了氧化应激清除酶CAT和SOD的表达，下调了过氧化产物MDA、炎症因子IL-1、IL-6、TNF-α、COX-2、PGE2和NGF以及免疫因子IgG和SIgA。

结论

萆薢分清饮中的活性药用成分可能通过调节免疫和氧化应激来抑制大鼠慢性前列腺炎模型中的炎症。

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