Mass spectrometry-based metabolomics for discovering active ingredients and exploring action mechanism of herbal medicine

Abstract

Natural products derived from herbal medicine are a fruitful source of lead compounds because of their structural diversity and potent bioactivities. However, despite the success of active compounds derived from herbal medicine in drug discovery, some approaches cannot effectively elucidate the overall effect and action mechanism due to their multi-component complexity. Fortunately, mass spectrometry-based metabolomics has been recognized as an effective strategy for revealing the effect and discovering active components, detailed molecular mechanisms, and multiple targets of natural products. Rapid identification of lead compounds and isolation of active components from natural products would facilitate new drug development. In this context, mass spectrometry-based metabolomics has established an integrated pharmacology framework for the discovery of bioactivity-correlated constituents, target identification, and the action mechanism of herbal medicine and natural products. High-throughput functional metabolomics techniques could be used to identify natural product structure, biological activity, efficacy mechanisms, and their mode of action on biological processes, assisting bioactive lead discovery, quality control, and accelerating discovery of novel drugs. These techniques are increasingly being developed in the era of big data and use scientific language to clarify the detailed action mechanism of herbal medicine. In this paper, the analytical characteristics and application fields of several commonly used mass spectrometers are introduced, and the application of mass spectrometry in the metabolomics of traditional Chinese medicines in recent years and its active components as well as mechanism of action are also discussed.

Danshen-Shanzha formula for the treatment of atherosclerosis: ethnopharmacological relevance, preparation methods, chemical constituents, pharmacokinetic properties, and pharmacological effects

“…Despite TCM theory’s illustrations of the art of their compatibility, whereby DS and SZ would be attributed to activating blood circulation and reducing lipids, respectively, their compatibility mechanism remains currently seldom revealed. Thus, by employing the modern biological techniques and pharmacological approaches, studies focusing on clinic syndromes together with the subsequent development of preclinic study system in vitro and in vivo with consistent pathological features, pharmacokinetical behaviour and biomarkers are expected to elucidate the functional mechanisms as well as the rationality and rule for the compatibility art, such as potentiation and assistance in the prescriptions of herb pairs, and also to further reveal the concepts like “remove blood stasis” and “detoxifying” in TCM theories ( Qi et al, 2019 ; Guo et al, 2023 ). Moreover, despite centuries of application, it is critical to perform more extensive clinical studies towards the advancement of mechanism-based on evidence-based medicine on the safety application of DSF, which will provide more comprehensive scientific and authoritative evidence regarding the effectiveness of this herbal formula ( Zeng X. et al, 2021 ).…”

Application of Metabolomics and Traditional Chinese Medicine for Type 2 Diabetes Mellitus Treatment

“…57 Metabolomic studies play a crucial role in understanding disease mechanisms, diagnostic markers, and the action of TCM, offering valuable insights for TCM research. [58][59][60] TCM, either alone or in combination, induces changes in a broad spectrum of metabolites. Huanglian Decoction (HLD), a traditional TCM formulation used for centuries, was investigated for its therapeutic effects on T2DM in rats.…”

Metabolomics for Clinical Biomarker Discovery and Therapeutic Target Identification

“…This complexity makes it extremely challenging to scientifically reveal its efficacy and mechanism of action. Recently, the mass spectrometry-based metabolomics method has been widely used for analysis of herbal compounds [9][10][11].…”