利用UPLC-Q-TOF/MS结合网络药理学和分子对接策略,初步探索阳甘益水颗粒治疗高血压肾病的潜在活性成分和分子机制

IF 2.3 3区 化学 Q3 CHEMISTRY, ANALYTICAL Journal of Analytical Methods in Chemistry Pub Date : 2024-05-10 DOI:10.1155/2024/7967999
Fan Yang, Kailun Zhang, Xiaohua Dai, Weimin Jiang
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引用次数: 0

摘要

高血压肾病(HN)是高血压的一种常见并发症,也是导致终末期肾病的第二大主要原因。临床研究发现,养干益水颗粒(YGYSG)对高血压肾病有显著的治疗效果。然而,YGYSG 对 HN 的物质基础和作用机制仍不清楚。因此,本研究利用超高效液相色谱-四极杆飞行时间质谱(UPLC-Q-TOF/MS)、网络药理学和分子对接等综合方法,阐明了延龄益水颗粒的有效成分和治疗 HN 的潜在机制。首先,通过UPLC-Q-TOF/MS,共确认了60种不同的成分为YGYSG中的潜在活性成分。随后,利用网络药理学首次揭示了 YGYSG 治疗 HN 的机制。在这个完整的网络中,23种成分起着关键作用,是关键的活性成分,它们可以通过调节TNF、IL6、ALB、EGFR、ACE和MMP2等29个关键靶点,影响肾素-血管紧张素系统、流体剪切应力和动脉粥样硬化、HIF-1信号通路以及糖尿病并发症中的AGE-RAGE信号通路。YGYSG可通过上述靶点和途径抑制炎症反应和氧化应激,减轻肾血管平滑肌细胞增殖,降低肾小球毛细血管收缩压,改善肾功能不全和血管损伤,从而治疗HN。分子对接结果显示,大多数关键活性成分与关键靶点的结合具有很高的亲和力。这项研究开创性地阐明了 YGYSG 抗 HN 的生物活性化合物和分子机制,为临床应用提供了科学参考。
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Preliminary Exploration of Potential Active Ingredients and Molecular Mechanisms of Yanggan Yishui Granules for Treating Hypertensive Nephropathy Using UPLC-Q-TOF/MS Coupled with Network Pharmacology and Molecular Docking Strategy
Hypertensive nephropathy (HN) is a prevalent complication of hypertension and stands as the second primary reason for end-stage renal disease. Research in clinical settings has revealed that Yanggan Yishui Granule (YGYSG) has significant therapeutic effects on HN. However, the material basis and action mechanisms of YGYSG against HN remain unclear. Consequently, this study utilized a comprehensive method integrating ultraperformance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF/MS), network pharmacology, and molecular docking to delineate the active ingredients and potential therapeutic mechanisms of YGYSG for treating HN. Firstly, sixty distinct components were recognized in total as potential active ingredients in YGYSG by UPLC-Q-TOF/MS. Subsequently, the mechanisms of YGYSG against HN were revealed for the first time using network pharmacology. 23 ingredients played key roles in the complete network and were the key active ingredients, which could affect the renin-angiotensin system, fluid shear stress and atherosclerosis, HIF-1 signaling pathway, and AGE-RAGE signaling pathway in diabetic complications by regulating 29 key targets such as TNF, IL6, ALB, EGFR, ACE, and MMP2. YGYSG could treat HN through the suppression of inflammatory response and oxidative stress, attenuating the proliferation of renal vascular smooth muscle cells, lessening glomerular capillary systolic pressure, and ameliorating renal dysfunction and vascular damage through the aforementioned targets and pathways. Molecular docking results revealed that most key active ingredients exhibited a high affinity for binding to the key targets. This study pioneers in clarifying the bioactive compounds and molecular mechanisms of YGYSG against HN and offers scientific reference into the clinical application.
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来源期刊
Journal of Analytical Methods in Chemistry
Journal of Analytical Methods in Chemistry CHEMISTRY, ANALYTICAL-ENGINEERING, CIVIL
CiteScore
4.80
自引率
3.80%
发文量
79
审稿时长
6-12 weeks
期刊介绍: Journal of Analytical Methods in Chemistry publishes papers reporting methods and instrumentation for chemical analysis, and their application to real-world problems. Articles may be either practical or theoretical. Subject areas include (but are by no means limited to): Separation Spectroscopy Mass spectrometry Chromatography Analytical Sample Preparation Electrochemical analysis Hyphenated techniques Data processing As well as original research, Journal of Analytical Methods in Chemistry also publishes focused review articles that examine the state of the art, identify emerging trends, and suggest future directions for developing fields.
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