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<p>Carthami Flos (CF) has substantial medicinal and nutritional value. However, inadequate management of production sources and insufficient quality control criteria have hindered its comprehensive development and practical application. This study prioritized geographical origin discrimination as the primary objective, employing bioactivity-associated analysis as an auxiliary screening approach to identify efficacy-related chemical markers for CF, thereby refining its quality assessment. Using ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF/MS), 45 chemical constituents of CF were preliminarily characterized. Subsequently, high-performance liquid chromatography (HPLC) fingerprints of 55 CF batches were established and analyzed using chemometric methods, including hierarchical cluster analysis (HCA), principal component analysis (PCA), and partial least squares-discriminant analysis (PLS-DA), to screen for potential geographical discrimination markers. Concurrently, thrombin inhibitory activity was evaluated and partial least squares regression (PLSR) was performed to identify potential bioactive markers. On this basis, bioactive markers were applied as auxiliary screening criteria together with deep learning and molecular docking for verification. Ultimately, four potential bioactive-associated geographical markers capable of indicating geographical origin and exhibiting antithrombin activity were identified, including hydroxysafflor yellow A (HSYA), anhydrosafflor yellow B (AHSYB), isorhamnetin-3-O-rutinoside (IRR), and 6-hydroxykaempferol-3,6-diglucoside. This integrative strategy provides a valuable reference for the comprehensive quality evaluation of CF.</p>

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An Integrated Strategy of Chemometrics and Bioactivity Assessment for Quality Evaluation of Carthami Flos: Identification of Bioactive-associated Geographical Markers

  • 期刊论文

  • 发表日期：

    2025年12月23日

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  • Piaopiao Yang,
  • Zicheng Ma,
  • Yalan Li,
  • Huixian Qing,
  • Yanan Liu,
  • Meng Wang,
  • Lili Sun,
  • Chaochao Wang,
  • Xiaoliang Ren

摘要

Carthami Flos (CF) has substantial medicinal and nutritional value. However, inadequate management of production sources and insufficient quality control criteria have hindered its comprehensive development and practical application. This study prioritized geographical origin discrimination as the primary objective, employing bioactivity-associated analysis as an auxiliary screening approach to identify efficacy-related chemical markers for CF, thereby refining its quality assessment. Using ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF/MS), 45 chemical constituents of CF were preliminarily characterized. Subsequently, high-performance liquid chromatography (HPLC) fingerprints of 55 CF batches were established and analyzed using chemometric methods, including hierarchical cluster analysis (HCA), principal component analysis (PCA), and partial least squares-discriminant analysis (PLS-DA), to screen for potential geographical discrimination markers. Concurrently, thrombin inhibitory activity was evaluated and partial least squares regression (PLSR) was performed to identify potential bioactive markers. On this basis, bioactive markers were applied as auxiliary screening criteria together with deep learning and molecular docking for verification. Ultimately, four potential bioactive-associated geographical markers capable of indicating geographical origin and exhibiting antithrombin activity were identified, including hydroxysafflor yellow A (HSYA), anhydrosafflor yellow B (AHSYB), isorhamnetin-3-O-rutinoside (IRR), and 6-hydroxykaempferol-3,6-diglucoside. This integrative strategy provides a valuable reference for the comprehensive quality evaluation of CF.