Integrate HPLC-Q-TOF-MS/MS technology and bioinformatics methods to reveal the potential active ingredients and mechanism of action of Yankening Tablets in the treatment of enteritis

IF 1.4 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry Pub Date : 2025-11-01 Epub Date: 2025-10-04 DOI:10.1016/j.cjac.2025.100648

Gao QIU, Minlian HUANG, Zuyu YE, Yanmei ZHONG, Jincheng ZHOU, Shu ZHANG, Chuqin YU

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引用次数: 0

Abstract

Aim of the study

Yankening Tablets (YKNT) had a potential therapeutic effect on enteritis, but its main active ingredients and possible mechanism of action were still unclear. The purpose of this study was to analyze the main chemical substances of YKNT, and to study its important components, targets, and pathways that played an anti-enteritis role.

Materials and methods

In this study, high performance liquid chromatography-quadrupole time-of-flight tandem mass spectrometry (HPLC-Q-TOF-MS/MS) was used to analyze the chemical constituents of YKNT, and the potential targets of YKNT active chemical components for treating enteritis were predicted through TCMSP. The protein interaction network of potential targets was constructed. Subsequently, Venn was used establish a common target for active compound targets and enteritis targets, and a protein-protein interaction (PPI) network was constructed. In addition, the Metascape database was used to perform gene ontology (GO) and kyoto encyclopedia of genes and genomes (KEGG) signaling pathway enrichment analysis on the selected core targets to obtain key targets and pathways. The cross-targets were verified by molecular docking and dynamics simulation.

Results

A total of 40 compounds were identified in YKNT, including various flavonoids and amino acids, and 123 active ingredients collected in TCMSP were crossed to obtain a total of 9 active ingredients. The molecular docking results indicated that the active chemical components of YKNT had high affinity for cross targets and could stably bind. The molecular dynamics simulation results indicated that Obacunone PIK3CA, Baicalein PRKACA, and Berlambine PIK3R1 had good binding ability, and the KEGG binding results suggested that YKNT might treat enteritis through the PI3K-Akt signaling pathway. Among them, HSP901 was a key target identified by YKNT through network pharmacology.

Conclusions

In summary, our study showed that YKNT treated enteritis by regulating HSP90AB1 and PI3K-Akt signaling pathways. It provided an important reference for identifying the chemical constituents of YKNT and its mechanism of action in the treatment of enteritis.

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结合HPLC-Q-TOF-MS/MS技术和生物信息学方法，揭示炎咳宁片治疗肠炎的潜在有效成分及其作用机制

研究目的：炎咳宁片对肠炎有潜在的治疗作用，但其主要有效成分及可能的作用机制尚不清楚。本研究的目的是分析YKNT的主要化学物质，研究其发挥抗肠炎作用的重要成分、靶点和途径。材料与方法本研究采用高效液相色谱-四极杆飞行时间串联质谱法（HPLC-Q-TOF-MS/MS）对YKNT的化学成分进行分析，并通过TCMSP预测YKNT治疗肠炎的潜在靶点。构建了潜在靶点的蛋白相互作用网络。随后，利用Venn法建立了活性化合物靶点和肠炎靶点的共同靶点，构建了蛋白-蛋白相互作用（PPI）网络。此外，利用metscape数据库对选定的核心靶点进行基因本体（GO）和京都基因与基因组百科全书（KEGG）信号通路富集分析，获得关键靶点和通路。通过分子对接和动力学仿真验证了交叉靶点。结果从YKNT中鉴定出40种化合物，包括多种黄酮类化合物和氨基酸，并对TCMSP中收集的123种有效成分进行交叉分析，得到9种有效成分。分子对接结果表明，YKNT的活性化学成分对交叉靶标具有较高的亲和力，能够稳定结合。分子动力学模拟结果表明，obunone PIK3CA、黄芩素PRKACA和Berlambine PIK3R1具有良好的结合能力，KEGG结合结果提示YKNT可能通过PI3K-Akt信号通路治疗肠炎。其中，HSP901是YKNT通过网络药理学鉴定的关键靶点。综上所述，我们的研究表明YKNT通过调节HSP90AB1和PI3K-Akt信号通路治疗肠炎。为鉴定YKNT的化学成分及其治疗肠炎的作用机制提供了重要参考。

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来源期刊

Chinese Journal of Analytical Chemistry 化学-分析化学

CiteScore

3.60

自引率

25.00%

发文量

17223

审稿时长

35 days

期刊介绍： Chinese Journal of Analytical Chemistry(CJAC) is an academic journal of analytical chemistry established in 1972 and sponsored by the Chinese Chemical Society and Changchun Institute of Applied Chemistry, Chinese Academy of Sciences. Its objectives are to report the original scientific research achievements and review the recent development of analytical chemistry in all areas. The journal sets up 5 columns including Research Papers, Research Notes, Experimental Technique and Instrument, Review and Progress and Summary Accounts. The journal published monthly in Chinese language. A detailed abstract, keywords and the titles of figures and tables are provided in English, except column of Summary Accounts. Prof. Wang Erkang, an outstanding analytical chemist, academician of Chinese Academy of Sciences & Third World Academy of Sciences, holds the post of the Editor-in-chief.