Exploring quality evaluation markers of Fructus Psoraleae based on chemometric analysis integrated with network pharmacology.

Introduction: Fructus Psoraleae (FP) is a well‐known traditional Chinese medicine for the treatment of osteoporosis. However, major quality differences were witnessed owing to its various origins, thus influencing its safety and efficacy. Objectives: The study aimed to evaluate the quality of FP from different origins and predict its quality evaluation markers. Methods: Ultra‐high‐performance liquid chromatography coupled with quadrupole time‐of‐flight tandem mass spectrometry was employed for tentative characterisation of the constituents in 10 batches of FP, followed by the utilisation of multivariate statistical analysis methods including principal component analysis and orthogonal partial least squares discriminant analysis for quality evaluation. Network pharmacology approaches were utilised to explore the underlying mechanism of the screened chemotaxonomic markers in treating osteoporosis. Results: Forty‐one components in FP including, chalcones, coumarins, coumestans, flavonoids, iso‐flavonoids, and phenolics, were characterised based on their fragmentation pathways. Ten batches of FP were basically divided into three categories, and eight chemotaxonomic markers including isopsoralen, calamenene, bakuchiol, psoralen, bavachinin, isoneobavaisoflavone, corylifol C, and neobavaisoflavone were screened. Network pharmacology revealed that the chemotaxonomic markers can act on targets such as AKT1, HSP90AA1, and EGFR and possess effects mainly through glycolysis and wnt/β‐catenin signalling to alleviate osteoporosis. Molecular docking and molecular dynamic simulation confirmed the good binding affinity and stability between proteins and selected markers. So, eight chemotaxonomic markers were all preferentially recommended as quality evaluation markers. Conclusion: The study not only provides a reference for the improvement of quality control of FP but also offers a theoretical basis for its further in‐depth research in osteoporosis. We screened eight quality evaluation markers including isopsoralen, calamenene, bakuchiol, psoralen, bavachinin, isoneobavaisoflavone, corylifol C, and neobavaisoflavone based on UPLC/Q‐TOF‐MS and chemometric analysis. Network pharmacology revealed that eight markers can act on targets such as AKT1, HSP90AA1, and EGFR and possess effects through pathways like glycolysis, wnt/β‐catenin signaling, calcium signaling, and ERK signaling to alleviate osteoporosis. Binding affinity and stability of markers to targets were confirmed by molecular docking and molecular dynamic simulation, respectively. [ABSTRACT FROM AUTHOR]