Screening of anti-inflammatory components in composite Houttuynia mixture using comprehensive two-dimensional ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry and network pharmacology

IF 4.9 2区化学 Q1 CHEMISTRY, ANALYTICAL Microchemical Journal Pub Date : 2025-04-15 DOI:10.1016/j.microc.2025.113660

Xinyue Lin , Luxi Zhou , Lingfang Chen , Qiyue Chen , Zhuming Jin , Peixi Zhu , Ni Yang

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Abstract

Houttuynia cordata Thunb. is a perennial herb with a distinct “fishy” flavour, commonly used in Asian cuisine and traditional medicine. To overcome the compound identification challenges in the composite formula of its mixture, a comprehensive two-dimensional ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry (2D UHPLC-QTOF-MS) method was developed and identified 293 chemical compounds. Given the herb’s strong anti-inflammatory properties, network pharmacology was employed to predict potential targets, revealing TNF, AKT1, MMP9, and PTGS2 as key theoretical targets for its anti-inflammatory effects. Molecular docking showed strong binding energies between these targets and the top 10 compounds (8,13-dihydroxy-9,11-octadecadienoic acid, neobaicalein, chrysin, apigenin, genistein, chrysoeriol, norwogonin, cirsiliol, luteolin and deoxyandrographolide), with genistein exhibiting the highest affinity for AKT1 (−10.4 kcal/mol). This innovative approach, combining advanced 2D UHPLC-QTOF-MS with network pharmacology, offers great potential for screening active components in herbs and their complex mixtures.

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综合二维超高效液相色谱-四极杆飞行时间质谱联用网络药理学筛选鱼腥草复方中抗炎成分

鱼腥草。是一种多年生草本植物，具有独特的“鱼”味，常用于亚洲烹饪和传统医药中。为解决复方中存在的化合物鉴定难题，建立了二维超高效液相色谱-四极杆飞行时间质谱（2D UHPLC-QTOF-MS）综合方法，对293种化合物进行了鉴定。鉴于该草药具有较强的抗炎作用，我们利用网络药理学方法预测其潜在靶点，发现TNF、AKT1、MMP9和PTGS2是其抗炎作用的关键理论靶点。分子对接显示，这些靶点与前10位化合物（8,13-二羟基-9,11-十八烯二烯酸、新黄芩素、大黄素、芹菜素、染料木素、黄芩素、去甲皂素、千里马酚、木犀草素和脱氧穿心莲内酯）之间存在较强的结合能，其中染料木素对AKT1的亲和力最高（−10.4 kcal/mol）。这种创新的方法结合了先进的2D UHPLC-QTOF-MS和网络药理学，为筛选草药及其复杂混合物中的有效成分提供了巨大的潜力。

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来源期刊

Microchemical Journal 化学-分析化学

CiteScore

8.70

自引率

8.30%

发文量

1131

审稿时长

1.9 months

期刊介绍： The Microchemical Journal is a peer reviewed journal devoted to all aspects and phases of analytical chemistry and chemical analysis. The Microchemical Journal publishes articles which are at the forefront of modern analytical chemistry and cover innovations in the techniques to the finest possible limits. This includes fundamental aspects, instrumentation, new developments, innovative and novel methods and applications including environmental and clinical field. Traditional classical analytical methods such as spectrophotometry and titrimetry as well as established instrumentation methods such as flame and graphite furnace atomic absorption spectrometry, gas chromatography, and modified glassy or carbon electrode electrochemical methods will be considered, provided they show significant improvements and novelty compared to the established methods.