Mechanism of Sour Jujube Kernel-five-flavour Berry in the Treatment of Insomnia based on Network Pharmacology and Molecular Docking.

IF 2.6 4区医学 Q2 PHARMACOLOGY & PHARMACY

Current pharmaceutical design Pub Date : 2025-04-21 DOI:10.2174/0113816128356734250322041738

Changlin Zhou, Haozhi Chen, Wen Li, Lili Yang, Li Zeng, Yaoyao Bian

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引用次数: 0

Abstract

Background: The incidence of insomnia is increasing annually worldwide. Most Western tranquilisers have side effects, such as strong dependence and notable withdrawal reactions. The sour jujube kernel and five-flavour berry can calm the mind and improve sleep, but the underlying mechanism is still unclear.

Objective: We investigated the active ingredients and mechanism of action of the sour jujube kernel-fiveflavour berry pair in treating insomnia.

Methods: The chemical compositions and targets of sour jujube kernels and five-flavoured berries were obtained from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, Pub- Chem, and PharmMapper. Insomnia disease targets were screened using the GeneCards, Online Mendelian Inheritance in Man, and Therapeutic Target Database. We constructed shared target data for topological analysis and network construction using the STRING database and the Cytoscape software. Gene Ontology functional and metabolic pathway analyses were performed using the DAVID database and validated through molecular docking using AutoDock and PyMOL software.

Results: This study demonstrated that the sour jujube kernel and five-flavour berry combination primarily addresses insomnia through the activity of eight hub genes: ALB, CASP3, DRD1, ESR1, MAOB, NOS3, SLC6A3, and SLC6A4. Molecular docking simulations showed that jujuboside A exhibited robust docking to these hub genes, whereas longikaurin A showed a strong binding affinity with ALB and ESR1.

Conclusion: We establish a theoretical foundation for further experimental studies, which may lead to the application of sour jujube kernel in clinical practice.

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基于网络药理学与分子对接的酸枣五味果治疗失眠机理研究。

背景：全世界失眠的发病率每年都在增加。大多数西方镇定剂都有副作用，比如强烈的依赖性和明显的戒断反应。酸枣仁和五味果可以平心静气，改善睡眠，但其潜在机制尚不清楚。目的：研究酸枣仁-五味莓对治疗失眠的有效成分及作用机制。方法：从中药系统药理学数据库和分析平台、Pub- Chem和PharmMapper中获取酸枣仁和五味果的化学成分和作用靶点。使用GeneCards、在线孟德尔遗传和治疗靶点数据库筛选失眠疾病靶点。我们利用STRING数据库和Cytoscape软件构建了用于拓扑分析和网络构建的共享目标数据。使用DAVID数据库进行基因本体功能和代谢途径分析，并通过AutoDock和PyMOL软件进行分子对接验证。结果：本研究表明，酸枣仁与五味果组合主要通过ALB、CASP3、DRD1、ESR1、MAOB、NOS3、SLC6A3和SLC6A4 8个枢纽基因的活性来解决失眠问题。分子对接模拟结果表明，红枣苷A与这些枢纽基因具有较强的对接能力，而长花楸蛋白A则与ALB和ESR1具有较强的结合亲和力。结论：为进一步的实验研究奠定了理论基础，为酸枣仁在临床中的应用奠定了基础。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Current pharmaceutical design 医学-药学

CiteScore

6.30

自引率

0.00%

发文量

302

审稿时长

2 months

期刊介绍： Current Pharmaceutical Design publishes timely in-depth reviews and research articles from leading pharmaceutical researchers in the field, covering all aspects of current research in rational drug design. Each issue is devoted to a single major therapeutic area guest edited by an acknowledged authority in the field. Each thematic issue of Current Pharmaceutical Design covers all subject areas of major importance to modern drug design including: medicinal chemistry, pharmacology, drug targets and disease mechanism.