Quality Markers Study of Bailing Capsule in the Treatment of Polycystic Ovary Syndrome Based on UPLC-QTOF-MS,Bioinformatics and Molecular Dynamics Simulation
OBJECTIVE To explore the quality markers for the treatment of polycystic ovary syndrome(PCOS)with Bailing capsule(BL)using UPLC-QTOF-MS,bioinformatics,molecular docking and molecular dynamics simulation.METHODS The UPLC-QTOF-MS technique was used to analyze the blood-entry components of BL.PeakView software and chemical composition database were used to identify the blood prototype components.This study predicted the major targets and pathways of action by using bioinformatics method on chemicals absorbed in the blood.Cytoscape software was used to construct a"ingredient-target-pathway"network.The results were validated by molecular docking and molecular dynamics simulation.RESULTS A total of 12 main components,18 key targets,and 7 related pathways were selected for BL treatment of PCOS.Predicted that linoleic acid,linolenic acid,and arachidonic acid,which were absorbed in the blood,were the main pharmacological substances used to treat PCOS with BL.These compounds affect metabolism and hormone-related pathways through targets like AR and PPARG.Molecular docking revealed that linoleic acid,linolenic acid and arachidonic acid had Total Scores of 8.995 3,8.509 3,and 8.877 2 for the core target AR and 9.227 7,9.006 6,and 8.894 8 for the core target PPARG,respectively.The molecular dynamics simulation results showed that the molecular docking conditions were reliable,and the components bind stably to the target.CONCLUSION BL may have therapeutic effects on PCOS by regulating several targets,including AR and PPARG,through various components,including linoleic acid,linolenic acid,and arachidonic acid.This provides new ideas for more in-depth research.
Bailing capsuleconstituents absorbed in bloodbioinformaticsmolecular dockingmolecular dynamicspharmacodynamic substances
万方数据
维普
