Reconstruction of quality marker system for Ginkgo Folium tablet using UHPLC‐Q‐Orbitrap MS, quantum chemical calculation, network pharmacology, and molecular simulation
Ban Chen, Shuangshuang Liu, Xican Li, Chunhou Li, Rongxin Cai, Jingyuan Zeng, Yuchen Hu, Jiangtao Su, Shaoman Chen
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引用次数: 0
Abstract
IntroductionGinkgo Folium tablet (GFT) is a patented traditional Chinese medicine prepared from Ginkgo biloba leaves extract (GBE). However, the current quality indicators for GFT or GBE as designated by the Chinese Pharmacopoeia are insufficient in preventing counterfeit events.ObjectiveThis study aimed to putatively identify compounds in GFT and to further develop a quality marker (Q‐marker) system for GFT.MethodsA novel strategy utilizing database‐aided ultrahigh‐performance liquid chromatography‐quadrupole‐orbitrap mass spectrometry was employed to analyze the lyophilized aqueous powder of GFT. Subsequently, the identified compounds underwent quantum chemical calculations, network pharmacology, and molecular simulations through in silico approaches to evaluate the Q‐marker principles of traceability, specificity, and efficiency‐relevance.ResultsThe results revealed the putative identification of a total of 66 compounds, including 36 flavonoids, 7 phenolic acids and derivatives, 5 terpene lactones, 4 fatty acids and derivatives, 3 alkaloids, 1 amino acid, and 10 other compounds. Particularly, 16 compounds were unexpectedly observed, and seven compounds met the Q‐marker principles.ConclusionThis study recommends the seven compounds, namely, (−)‐gallocatechin, matrine, (−)‐epicatechin, ginkgolide C, ginkgolide A, ginkgolide B, and curdione, as the anti‐counterfeiting pharmacopoeia Q‐markers for GFT. The reconstruction of the Q‐marker system for GFT not only enhances the understanding of the compounds in GFT and other GBE‐based preparations but also provides valuable recommendations for the Pharmacopoeia Commission.
期刊介绍:
Phytochemical Analysis is devoted to the publication of original articles concerning the development, improvement, validation and/or extension of application of analytical methodology in the plant sciences. The spectrum of coverage is broad, encompassing methods and techniques relevant to the detection (including bio-screening), extraction, separation, purification, identification and quantification of compounds in plant biochemistry, plant cellular and molecular biology, plant biotechnology, the food sciences, agriculture and horticulture. The Journal publishes papers describing significant novelty in the analysis of whole plants (including algae), plant cells, tissues and organs, plant-derived extracts and plant products (including those which have been partially or completely refined for use in the food, agrochemical, pharmaceutical and related industries). All forms of physical, chemical, biochemical, spectroscopic, radiometric, electrometric, chromatographic, metabolomic and chemometric investigations of plant products (monomeric species as well as polymeric molecules such as nucleic acids, proteins, lipids and carbohydrates) are included within the remit of the Journal. Papers dealing with novel methods relating to areas such as data handling/ data mining in plant sciences will also be welcomed.