Molecular networking: An efficient tool for discovering and identifying natural products.

Yongjian Wang, Yadan Wang, Zhongmou Zhang, Kailing Xu, Qiufang Fang, Xianfu Wu, Shuangcheng Ma

Journal: Journal of pharmaceutical and biomedical analysis 2025;259():116741

PMID: 40014895

Full Text on Elsevier Science View on PubMed

Abstract

Natural products (NPs), play a crucial role in drug development. However, the discovery of NPs is accidental, and conventional identification methods lack accuracy. To overcome these challenges, an increasing number of researchers are directing their attention to Molecular networking (MN). MN based on secondary mass spectrometry has become an important tool for the separation, purification and structural identification of NPs. However, most new tools are not well known. This review started with the most basic MN tool and explains it from the principle, workflow, and application. Then introduce the principles and workflows of the remaining eight new types of MN tools. The reliability of various MNs is mainly verified based on the application of phytochemistry and metabolomics. Subsequently, the principles and applications of 12 structural annotation tools are introduced. For the first time, the scope of 9 kinds of MN tools is compared horizontally, and 12 kinds of structured annotation tools are classified from the type of compound structure suitable for identification. The advantages and disadvantages of various tools are summarized, and make suggestions for future application directions and the development of computing tools in this review. MN tools are expected to enhance the efficiency of the discovery and identification in NPs.

Address: National Institutes for Food and Drug Control, Beijing 102629, China; Hebei University of Chinese Medicine, Shijiazhuang 050091, China.; National Institutes for Food and Drug Control, Beijing 102629, China; State Key Laboratory of Drug Regulatory Science, Beijing 100050, China.; School of Traditional Chinese Medicine, Beijing University of Chinese Medicine, Beijing 102488, China.; National Institutes for Food and Drug Control, Beijing 102629, China.; Shenyang Pharmaceutical University, Shenyang 110179, China.; National Institutes for Food and Drug Control, Beijing 102629, China. Electronic address: [email protected].; State Key Laboratory of Drug Regulatory Science, Beijing 100050, China; Chinese Pharmacopoeia Commission, Beijing 100061, China. Electronic address: [email protected].

DOI: 10.1016/j.jpba.2025.116741

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MeSH Terms: Biological Products, Mass Spectrometry, Metabolomics, Drug Discovery, Humans, Drug Development, Workflow