Affiliation:
1. School of Chinese Material Medica Tianjin University of Traditional Chinese Medicine Tianjin China
2. Frontiers Science Center for Disease‐related Molecular Network, West China Hospital Sichuan University Chengdu China
3. College of Clinical Medicine Chengdu University of Traditional Chinese Medicine Chengdu Sichuan China
4. China Pharmaceutical University Nanjing Jiangsu China
Abstract
AbstractIntroductionFructus 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.ObjectivesThe study aimed to evaluate the quality of FP from different origins and predict its quality evaluation markers.MethodsUltra‐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.ResultsForty‐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.ConclusionThe 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.
Funder
National Natural Science Foundation of China
Subject
Complementary and alternative medicine,Drug Discovery,Plant Science,Molecular Medicine,General Medicine,Biochemistry,Food Science,Analytical Chemistry