Chemical Components and Mechanism of Qiling Wenshen Formula in Treating Polycystic Ovary Syndrome / 中国实验方剂学杂志

ABSTRACT

ObjectiveTo systematically analyze the chemical components of QiLing Wenshen （QLWS） formula and explore the key active components and mechanism of the formula in the treatment of polycystic ovary syndrome （PCOS）. MethodThe chemical components of QLWS formula were systematically identified by ultra-performance liquid chromatography-quadrupole-time-of-flight mass spectrometry （UPLC-Q-TOF/MSE） combined with comparison with reference substances， literature data， and databases. Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform （TCMSP） and SwissADME were employed to screen the active components for network pharmacological analysis. SwissTargetPrediction， GeneCards， DisGeNET， and DrugBank were used to obtain the potential components and targets of the formula for the treatment of PCOS. The protein-protein interaction （PPI） network was constructed via STRING database for further screening of the core targets. Gene ontology （GO） annotation and Kyoto Encyclopedia of Genes and Genomes （KEGG） pathway enrichment of core targets were carried out with DAVID database. Molecular docking was performed in MOE 2019. ResultA total of 90 components of QLWS formula were identified， and 32 active components and 45 core targets for treating PCOS were obtained. GO annotation obtained 429 terms and KEGG pathway enrichment screened out 110 signaling pathways， mainly involving phosphatidylin-ositol 3-kinase （PI3K）/protein kinase B （Akt） signaling pathway， estrogen signaling pathway， and hypoxia inducible factor-1 （HIF-1） signaling pathway. The molecular docking revealed that key active components in QLWS formula were icariin， salvianolic acid A\B\C， wogonin， magnoflorine， etc.， which may play a role in treating PCOS through regulating mitogen-activated protein kinase 1 （MAPK1）， epidermal growth factor receptor （EGFR）， mitogen-activated protein kinase 3 （MAPK3）， etc. ConclusionThis study preliminarily predicted that several key active components of QLWS formula could treat PCOS via multiple targets and multiple pathways based on UPLC-Q-TOF/MSE and network pharmacology， which could provide ideas and references for the study of pharmacodynamic material basis and mechanism of action of the formula.