Discovery of potential Q‐marker of traditional Chinese medicine based on chemical profiling, chemometrics, network pharmacology, and molecular docking: Centipeda minima as an example

Abstract

Introduction: The characteristics of chemical components or groups of chemical components in traditional Chinese medicines (TCMs) determine their clinical efficacy.Quality markers (Q-markers) is of great significance for standardizing the quality control system of TCM. Objectives:We aimed to develop a new strategy to discover potential Q-markers of TCM by integrating chemometrics, network pharmacology, and molecular docking, using Centipeda minima (also known as ebushicao [EBSC]) as an example.Materials and methods: First, fingerprints of different batches of EBSC and its counterfeit Arenaria oreophila (also known as zaozhui [ZZ]) were established. Second, chemometric analysis was conducted to determine the influence of varying authenticity/ batches of herbs on quality and the chemical markers were screened out. Third, network pharmacology and molecular docking simulations were used to verify the relationship between active ingredients and targets. Lastly, potential Q-markers were selected based on TCM theory. Results:The chemical profiles of EBSC and ZZ were investigated. It was found that different batches of EBSC have differences in chemical composition. Based on our chemometric analysis, chlorogenic acid, rutin, isochlorogenic acid A, quercetin, arnicolide D, and brevilin A were selected as candidate active ingredients. ATIL6, EGFR, CASP3, MYC, HIF1A, and VEGFA were the main targets. Molecular docking was used to verify the binding ability. Based on the concept of Q-marker, arnicolide D and brevilin A were identified as potential Q-markers for EBSC.Conclusions: Our strategy could be used as a practical approach to discover Qmarkers of TCM to evaluate overall chemical consistency.

In‐depth analysis of the xanthine oxidase inhibitors of Cicer arietinum L.‐based receptor–ligand affinity coupled with complex chromatography

“…16 According to the principle of molecular docking, molecules are sequentially linked to the active site of the target molecule, 17 followed by successive optimisation of the conformations and positions of the receptor molecules to enable the binding of the small molecule ligand to the target molecule in an optimal conformation. [18][19][20] By combining ultrafiltration-mass spectrometry (UF-MS), enzymatic reaction kinetics and computer virtual screening, and integrating the screening of active components of crude extracts, the mechanism of action of active monomer components, and the molecular level interaction of protease, the results of molecular butt virtual experiment were consistent with those of UF and enzymatic biological activity experiments. Effectively reducing the false-positive rate due to a single technique.…”

“…Thirdly, molecular docking was also used to simulate the binding of the active component of the monomer with the XOD 16 . According to the principle of molecular docking, molecules are sequentially linked to the active site of the target molecule, 17 followed by successive optimisation of the conformations and positions of the receptor molecules to enable the binding of the small molecule ligand to the target molecule in an optimal conformation 18–20 …”

Application of UPLC-Q-TOF-MS with chemometric analysis and network pharmacology for comparison of different species: Paeonia lactiflora Pall. as an example

“…These software and tools provide rich functionality and convenience for data analysis similarity and differences assessment. 31,32 performed Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis. GO enrichment analysis included three modules: molecular function (MF), cellular component (CC), and biological process (BP).…”

“UHPLC‐Q‐TOF/MS‐chemometrics‐network pharmacology” integrated strategy to discover quality markers of raw and stir‐fried Fructus Tribuli and process optimization of stir‐fried Fructus Tribuli

“…[1][2][3] New strategies that integrate several multidisciplinary approaches, such as phytochemistry, pharmacokinetics, systems biology, network pharmacology, and computational techniques, have been proposed for the selection of Q-markers. [4][5][6][7][8] Fructus Tribuli (FT), the dried ripe fruit of Tribulus terrestris L., is bitter and pungent and has a slightly warm nature. Moreover, it has been described as slightly toxic and that it belongs to the liver meridian.…”