Medication Rules of Hub Herb Pairs for Insomnia and Mechanism of Action: Results of Data Mining, Network Pharmacology, and Molecular Docking

Wen-Long Guo; Hui-Juan Jiang; Yan-Rong Li; Jin-Long Yang; Yu-Chan Chen

doi:10.24920/004384

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Medication Rules of Hub Herb Pairs for Insomnia and Mechanism of Action: Results of Data Mining, Network Pharmacology, and Molecular Docking

Chinese Medical Sciences Journal Vol. 39, Issue 4, Pages: 249-260(2024)

Research Articles | Updated：2025-01-27

- Medication Rules of Hub Herb Pairs for Insomnia and Mechanism of Action: Results of Data Mining, Network Pharmacology, and Molecular Docking
- Affiliations：
  
  1.School of Medical Information Engineering
  2.School of Basic Medicine
  3.School of Traditional Chinese and Western Medicine; Gansu University of Chinese Medicine, Lanzhou730101, China
- Author bio：
  
  E-mail: guowenlong@gszy.edu.cn
- Funds：
  
  国家自然科学基金;甘肃省高校教师创新基金(82360905)
- DOI：10.24920/004384
  CLC：
- Published：31 December 2024，
  
  Published Online：26 November 2024，
  
  Received：05 June 2024，
  
  Accepted：2024-10-24
- Accepted：
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郭文龙,姜惠娟,李彦荣等.基于数据挖掘、网络药理学和分子对接的中药治疗失眠的复方用药规律和作用机制[J].中国医学科学杂志（英文）,2024,39(04):249-260.

Guo Wen-Long,Jiang Hui-Juan,Li Yan-Rong,et al.Medication Rules of Hub Herb Pairs for Insomnia and Mechanism of Action: Results of Data Mining, Network Pharmacology, and Molecular Docking[J].Chinese Medical Sciences Journal,2024,39(04):249-260.
郭文龙,姜惠娟,李彦荣等.基于数据挖掘、网络药理学和分子对接的中药治疗失眠的复方用药规律和作用机制[J].中国医学科学杂志（英文）,2024,39(04):249-260. DOI： 10.24920/004384.

Guo Wen-Long,Jiang Hui-Juan,Li Yan-Rong,et al.Medication Rules of Hub Herb Pairs for Insomnia and Mechanism of Action: Results of Data Mining, Network Pharmacology, and Molecular Docking[J].Chinese Medical Sciences Journal,2024,39(04):249-260. DOI： 10.24920/004384.

摘要

目的

总结中药复方治疗失眠的用药规律和作用机制，为中医临床和新药开发提供理论参考。

方法

筛选整理治疗原发性失眠的方剂并结构化处理，应用基本统计方法分析用药基本情况，应用关联规则算法挖掘核心药物组合，应用网络药理学分析核心药对的作用机制，应用分子对接技术预测核心靶点与药对核心成分的结合性。

结果

共筛选、整理和结构化治疗原发性失眠的方剂104首、药物197味。使用频次最高的药物依次是酸枣仁、甘草、人参、茯神等，其中补虚类药物居多，后依次是清热、安神和解表类，药味依次是甘、辛、苦居多，性以温、寒居多，归经以肝、肺、脾、肾、心、胃居多。挖掘到六个核心药对分别是：黄芪-人参、川芎-甘草、远志-酸枣仁、柏子仁-酸枣仁、陈皮-甘草、黄芪-酸枣仁。网络药理学分析揭示这些核心药对可能通过cAMP信号通路协同HIF-1信号通路、PI3K-Akt信号通路、prolactin信号通路、化学致癌-受体激活通路。信号通路关联网络显示cAMP信号通路处于关键节点位置。分子对接预测显示核心靶点与药对的主要成分有良好的结合性。

结论

酸枣仁、甘草、黄芪、人参、柏子仁、远志等是治疗失眠的主要中草药，性以寒温为主，味以甘、辛、苦为主，归经以肝、肺、脾、肾、心、胃为主。黄芪-人参、川芎-甘草、远志-酸枣仁、柏子仁-酸枣仁、陈皮-甘草、黄芪-酸枣仁为治疗失眠的核心药对。这些药对可能通过cAMP信号通路协同HIF-1信号通路、PI3K-Akt信号通路、催乳素信号通路、化学致癌-受体激活通路调节失眠。

Abstract

Objective

To explore the medication rules of traditional Chinese medicine (TCM) and mechanism of action of hub herb pairs for treating insomnia.

Methods

Totally 104 prescriptions were statistically analyzed. The association rule algorithm was applied to mine the hub herb pairs. Network pharmacology was utilized to analyze the mechanism of the hub herb pairs

while molecular docking was applied to simulate the interaction between receptors and herb molecules

thereby predicting their binding affinities.

Results

The most frequently used herbs in TCM prescriptions for treating insomnia included

Semen Ziziphi Spinosae

Radix Glycyrrhizae

Radix et Rhizoma Ginseng

and

Poria cum Radix Pini

. Among them

the most commonly used were the supplementing herbs

followed by heat-clearing

mind-calming

and exterior-releasing ones

with their properties of warm and cold

flavors of sweet

Pungent

and bitter

and meridian tropisms of liver

lungs

spleen

kidneys

heart

and stomach. The hub herb pairs based on the association rules included

Radix Astragali

Radix et Rhizoma Ginseng

Rhizoma Chuanxiong

Radix Glycyrrhizae

Seman Platycladi

Semen Ziziphi Spinosae

Pericarpium Citri Reticulatae

Radix Glycyrrhizae

Radix Polygalae

Semen Ziziphi Spinosae

and

Radix Astragali

Semen Ziziphi Spinosae

. Network pharmacology revealed that the cAMP signaling pathway might play a key role in treating insomnia synergistically with HIF-1 signaling pathway

prolactin signaling pathway

chemical carcinogenesis receptor activation

and PI3K-Akt signaling pathway. Molecular docking indicated that there was good binding between the active ingredients of the hub herb pairs

and the hub targets.

Conclusions

This study identified six hub herb pairs for treating insomnia in TCM. These hub herb pairs may synergistically treat insomnia with HIF-1 signaling pathway

prolactin signaling pathway

chemical carcinogenesis receptor activation

and PI3K-Akt signaling pathway through the cAMP signaling pathway.

关键词

用药规律作用机制失眠数据挖掘药对网络药理学分子对接

Keywords

medication rulesmechanisminsomniadata miningherb pairsnetwork pharmacologymolecular docking

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