The traditional Chinese medicine formula Zhihan Anshen Tang (ZHAST) against obstructive sleep apnea hypopnea syndrome: network pharmacology and molecular docking approach.

IF 4.2 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Frontiers in Chemistry Pub Date : 2025-03-10 eCollection Date: 2025-01-01 DOI:10.3389/fchem.2025.1524087

Cai-Li Li, Yu-Xiang Zhang, Xing-Jie Zheng, Shuo Li, Jing Feng

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Abstract

Introduction: The current treaments for Obstructive Sleep Apnea Hypopnea (OSAHS) are Continuous Positive Airway Pressure (CPAP) and lifestyle modifications, which is not suitable for all patients. Traditional Chinese medicine (TCM) has increasingly demonstrated its efficacy and benefits in treating OSAHS. Zhihan Anshen Tang (ZHAST), has been demonstrated its efficacy and clinical metrics for treating OSAHS patients. However, its key ingredients and mechanisms of action are still unknown.

Methods: Using network pharmacology, we investigated the potential mechanisms of ZHAST through which OSAHS.

Results: In addition, the key targets, including TNF, IL6, GAPDH, STAT3, HIF1A, and JUN, are revealed by the topological analysis. According to the findings of the GO enrichment analysis, genes were enriched in inflammatory responses, hypoxia responses, positive regulation of angiogenesis, protein phosphorylation, and regulation of cell proliferation. KEGG pathway enrichment analysis suggests that the signaling pathway of ZHAST in OSAHS are MAPK and AGE-RAGE signaling pathway, especially in diabetic complications. In addition, it is demonstrated that the enoxolone in ZHASTs have high affinity with the relevant targets by molecular docking and molecular dynamics simulations.

Disscussion: To my knowledge, this is the first network pharmacological molecular docking study about a Chinese medicine effective against OSA. This investigation integrates molecular docking and network pharmacology to identify the effective compounds, related targets, and potential mechanism of ZHASTs in the treatment of OSAHS, providing the prospect of traditional Chinese medicines with modern medical research.

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中药止寒安神汤治疗阻塞性睡眠呼吸暂停低通气综合征：网络药理学与分子对接方法。

目前治疗阻塞性睡眠呼吸暂停低通气（OSAHS）的方法是持续气道正压通气（CPAP）和生活方式的改变，但这种方法并不适用于所有患者。中医药治疗OSAHS的疗效和益处日益得到证实。止寒安神汤（ZHAST）治疗OSAHS患者的疗效和临床指标已得到证实。然而，其主要成分和作用机制尚不清楚。方法：采用网络药理学方法，探讨ZHAST对OSAHS的潜在作用机制。结果：此外，通过拓扑分析揭示了TNF、IL6、GAPDH、STAT3、HIF1A、JUN等关键靶点。根据氧化石墨烯富集分析的结果，基因在炎症反应、缺氧反应、血管生成的正调控、蛋白质磷酸化和细胞增殖的调控中富集。KEGG通路富集分析提示OSAHS中ZHAST的信号通路为MAPK和AGE-RAGE信号通路，尤其在糖尿病并发症中。此外，通过分子对接和分子动力学模拟，证明了ZHASTs中的依诺洛酮与相关靶点具有较高的亲和力。讨论：据我所知，这是第一个有效对抗OSA的中药的网络药理分子对接研究。本研究结合分子对接和网络药理学，鉴定ZHASTs治疗OSAHS的有效化合物、相关靶点和潜在机制，为中药与现代医学研究提供前景。

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来源期刊

Frontiers in Chemistry Chemistry-General Chemistry

CiteScore

8.50

自引率

3.60%

发文量

1540

审稿时长

12 weeks

期刊介绍： Frontiers in Chemistry is a high visiblity and quality journal, publishing rigorously peer-reviewed research across the chemical sciences. Field Chief Editor Steve Suib at the University of Connecticut is supported by an outstanding Editorial Board of international researchers. This multidisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to academics, industry leaders and the public worldwide. Chemistry is a branch of science that is linked to all other main fields of research. The omnipresence of Chemistry is apparent in our everyday lives from the electronic devices that we all use to communicate, to foods we eat, to our health and well-being, to the different forms of energy that we use. While there are many subtopics and specialties of Chemistry, the fundamental link in all these areas is how atoms, ions, and molecules come together and come apart in what some have come to call the “dance of life”. All specialty sections of Frontiers in Chemistry are open-access with the goal of publishing outstanding research publications, review articles, commentaries, and ideas about various aspects of Chemistry. The past forms of publication often have specific subdisciplines, most commonly of analytical, inorganic, organic and physical chemistries, but these days those lines and boxes are quite blurry and the silos of those disciplines appear to be eroding. Chemistry is important to both fundamental and applied areas of research and manufacturing, and indeed the outlines of academic versus industrial research are also often artificial. Collaborative research across all specialty areas of Chemistry is highly encouraged and supported as we move forward. These are exciting times and the field of Chemistry is an important and significant contributor to our collective knowledge.