Integrated screening of quality markers from Paris polyphylla var. yunnanensis using UHPLC-Q/TOF-HRMS, spectrum-effect relationship analysis, network pharmacology, and quantitative analysis

Abstract

This study aims to comprehensively screen quality markers using an integrated multi-strategy approach combining plant metabolomics, spectrum-effect relationship analysis, network pharmacology, and quantitative analysis, thereby providing a basis for quality control of Paris polyphylla var. yunnanensis and its closely related species. Firstly, 14 differential metabolites were screened from the roots, stems, and leaves of Paris polyphylla var. yunnanensis using UHPLC-Q/TOF-HRMS combined with principal component analysis and partial least squares-discriminant analysis. Secondly, fingerprint profiles of the roots, stems, and leaves of Paris polyphylla var. yunnanensis were established by UHPLC-Q/TOF-HRMS, identifying 22, 26, and 15 common peaks, respectively. By integrating grey relational analysis, bivariate correlation analysis, and partial least squares regression, five potential quality markers (β-Ecdysone, polyphyllin VII, II, I, and V) were preliminarily screened from Paris polyphylla var. yunnanensis. Subsequently, through network pharmacology and molecular docking, four quality markers (polyphyllin VII, II, I, and V) were ultimately identified. Finally, HPLC-DAD quantitative analysis revealed differential capabilities in accumulating and storing these quality markers among Paris polyphylla var. yunnanensis and its closely related species. In summary, this study holds significant implications for elucidating the pharmacodynamic material basis of Paris polyphylla var. yunnanensis, screening core efficacy-related quality markers through spectrum-effect relationships, and ensuring quality control and rational utilization of Paridis Rhizoma.