Comprehensive profiling of Lingzhihuang capsule by liquid chromatography coupled with mass spectrometry-based molecular networking and target prediction

作者：Mengliang Huang, Sijia Yu, Qing Shao, Hao Liu, Yingchao Wang, Hongzhang Chen, Yansheng Huang, Yì Wáng · 发表于：Acupuncture and Herbal Medicine · 年份：2022 · DOI：10.1097/hm9.0000000000000012 · 被引用次数：50 · 研究领域：Computational Drug Discovery Methods、Pharmacological Effects of Natural Compounds、Plant biochemistry and biosynthesis

Abstract Objective: Lingzhihuang capsule (LZHC) is a natural product that consists of 10 commonly used medicinal plants, and it is used in traditional Chinese medicine to promote people's overall health. Previously, LZHC was successfully used as adjuvant therapy for treating patients with cancer. However, the chemical constituents of LZHC and their potential biological functions remain unclear. The aim of this study is to investigate the major bioactive compounds in LZHC and predict their pharmacological targets. Methods: The LZHC constituents were putatively identified by ultra-high performance liquid chromatography coupled with time-of-flight mass spectrometry combined with mass spectrometry-based molecular networking. The targets were predicted using SwissTargetPrediction software, and the associated gene ontology and Kyoto encyclopedia of genes and genomes pathways were analyzed using the Database for Annotation, Visualization, and Integrated Discovery. The mass spectrometry-based molecular network and compound-target-pathway network were constructed using Cytoscape 3.8.0 software. Results: We putatively identified 94 compounds of LZHC by mass spectrometry-based molecular networking, including triterpene (the main structural type) and other clusters (ie, flavonoids and organic acids). Our results suggested that multiple pivotal targets were regulated by LZHC, including tumor necrosis factor, nitric oxide synthase 2, glucocorticoid receptor, estrogen receptor, 3-oxo-5-alph...