Ultrahigh-performance liquid chromatography Q-Exactive-Orbitrap mass spectrometry and molecular network analysis alongside network pharmacology to elucidate the active constituents and mechanism of action of Huahong tablet in treating pelvic inflammatory disease.

Autor: Li S; Department of Child Health Care, Xiangyang No. 1 People's Hospital, Hubei University of Medicine, Xiangyang, China., Liu Z; Department of Child Health Care, Xiangyang No. 1 People's Hospital, Hubei University of Medicine, Xiangyang, China., Zeng H; Department of Child Health Care, Xiangyang No. 1 People's Hospital, Hubei University of Medicine, Xiangyang, China., Fu J; Department of Child Health Care, Xiangyang No. 1 People's Hospital, Hubei University of Medicine, Xiangyang, China., Sun M; School of Biological Sciences, Georgia Institute of Technology, Atlanta, Georgia, USA., Bao C; Department of Child Health Care, Xiangyang No. 1 People's Hospital, Hubei University of Medicine, Xiangyang, China., Zhang C; Department of Child Health Care, Xiangyang No. 1 People's Hospital, Hubei University of Medicine, Xiangyang, China.; National Key Laboratory on Technologies for Chinese Medicine Pharmaceutical Process Control and Intelligent Manufacture, Jiangsu Kanion Pharmaceutical Co. Ltd, Lianyungang, China.
Jazyk: angličtina
Zdroj: Rapid communications in mass spectrometry : RCM [Rapid Commun Mass Spectrom] 2024 Jul 30; Vol. 38 (14), pp. e9766.
DOI: 10.1002/rcm.9766
Abstrakt: Rationale: Huahong tablet, a commonly used clinical Chinese patent medicine, shows good efficacy in treating pelvic inflammation and other gynaecological infectious diseases. However, the specific composition of Huahong tablets, which are complex herbal formulations, remains unclear. Therefore, this study aims to identify the active compounds and targets of Huahong tablets and investigate their mechanism of action in pelvic inflammatory diseases.
Methods: We utilised ultrahigh-performance liquid chromatography Q-Exactive-Orbitrap mass spectrometry and the relevant literature to identify the chemical components of Huahong tablets. The GNPS database was employed to further analyse and speculate on the components. Potential molecular targets of the active ingredients were predicted using the SwissTargetPrediction website. Protein-protein interaction analysis was conducted using the STRING database, with visualisation in Cytoscape 3.9.1. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed using the DAVID database. Additionally, a traditional Chinese medicine-ingredient-target-pathway network was constructed using Cytoscape 3.10.1. Molecular docking validation was carried out to investigate the interaction between core target and specific active ingredient.
Results: A total of 66 chemical components were identified, and 41 compounds were selected as potential active components based on the literature and the TCMSP database. Moreover, 38 core targets were identified as key targets in the treatment of pelvic inflammatory diseases with Huahong tablets. GO and KEGG enrichment analysis revealed 986 different biological functions and 167 signalling pathways.
Conclusion: The active ingredients in Huahong tablets exert therapeutic effects on pelvic inflammatory diseases by acting on multiple targets and utilising different pathways. Molecular docking confirmed the high affinity between the specific active ingredients and disease targets.
(© 2024 John Wiley & Sons Ltd.)
Databáze: MEDLINE
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