NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2021, Vol. 33 ›› Issue (9): 1593-1602.doi: 10.16333/j.1001-6880.2021.9.017

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Study on the mechanism of Liuwei Dihuang Pills in the treatment of osteoporosis based on network pharmacology and molecular docking

LIU Xing-xing1,GUO Yi-kun2,AI Qi1*,LI Yan1,WANG Li-suo1,ZHAO Chuan-wei1,PAN Li1   

  1. 1Wangjing Hospital,China Academy of Chinese Medical Sciences,Beijing 100102, China;2The First Clinical Medical College of Beijing University of Chinese Medicine,Beijing 100029,China

  • Online:2021-09-28 Published:2021-09-28

Abstract:

To analyze the mechanism of Liuwei Dihuang Pills in treating osteoporosis (OP) based on the network pharmacology and molecular docking.The acquisition of potential chemical component and target prediction of Liuwei Dihuang Pills was carried out through the TCMSP database.TTD,Disgenet,and GeneCards database were adopted to forecast and filtrate the gene related to osteoporosis,and Cytoscape 3.7.0 software was used to build TCM-chemical compound - targets - disease visualization network.The construction of protein interaction network was carried out in virtue of the String data platform,and Metascape database was used to analyze the role access of GO and KEGG.Finally,the AutoDock4.2.6 software was used to verify the molecular docking between the selected chemical component and the core target spots.In the end,the results showed that the effective constituents of Liuwei Dihuang Pills in treating the osteoporosis are 69,the target spots are 125;the potential effective constituents mainly include quercetin,stigmasterol,kaempferol,diosgenin,etc.,and there are 32 core targes,such as AKT1,IL6,VEGFA,TP53,TNF,etc.;Liuwei Dihuang Pills activates hypoxia-inducible factor 1 signaling pathway (HIF-1),tumor necrosis factor (TNF) signaling pathway,phosphatidylinositol-3 kinase (PI3k-Akt) signaling pathway,Toll-like receptors signaling pathway and other signaling pathways through the key target spots,which involve the adjustment and control of RNA polymerase II promoter transcription and the cell apoptosis,the response and inflammatory response of cells to oxygen deficit,lipopolysaccharide,tumor necrosis factor,and other biological processes,to treat OP.The results of molecular docking show that quercetin,sitosterol and kaempferol,etc.have good binding activity with the key target spots such as AKT1,TP53 and IL6,etc.Liuwei Dihuang Pills prevents and treats OP by adjusting the bone metabolism,inflammatory response,cell proliferation and differentiation,etc.It has the characteristics of multi-component,multiple-targets and muti-pathway,which provide the new mentalities and threads for the further fundamental research and clinical application.

Key words: Liuwei Dihuang Pills, osteoporosis, network pharmacology, molecular docking

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