中国现代中药2024，Vol.26Issue(4)：653-664,12.DOI:10.13313/j.issn.1673-4890.20231128005
基于网络药理学、分子对接和实验验证的补骨脂效应成分及其抗骨质疏松作用机制探讨
Exploring Active Components and Mechanism in Treating Osteoporosis of Psoraleae Fructus Based on Network Pharmacology,Molecular Docking,and Experimental Validation
摘要
Abstract
Objective:To explore the active components and mechanism of Psoraleae Fructus(PF)in treating osteoporosis(OP)based on network pharmacology and molecular docking,and validate the prediction results by experiments.Methods:The chemical components of PF aqueous extract were characterized by ultra-performance liquid chromatography-quadrupole/electrostatic field-Orbitrap time-of-flight mass spectrometry.Core active components and important targets of PF in combating OP were retrieved from SymMap,Herb,TCM-ID,GEO,STRING,and Cytoscape.Gene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses were conducted.Molecular docking of core active components with key targets was performed in AutoDock.Furthermore,the prediction results were validated by cell experiments.Results:Thirty-one active components and 256 important targets were screened out,among which peroxisome proliferator-activated receptor-gamma(PPARG)was a core target.The GO and KEGG pathway enrichment analyses yielded 417 biological processes and 123 signaling pathways,respectively,with 8 core target-involved pathways.Molecular docking and cell experiments were conducted focusing on the adenosine monophosphate-activated protein kinase(AMPK)signaling pathway.The docking results showed that main active components of PF in treating OP,bavachin and bavachinin,had good binding affinity with PPARG identified from the protein-protein interaction(PPI)network.Cell experiments indicated that the two components promoted the proliferation and differentiation of osteoblasts and up-regulated the expression of some genes in the AMPK pathway.Conclusion:By employing network pharmacology,bioinformatics methods,molecular docking,and cell experiments,this study reveals the mechanism of the active components of PF in treating OP via the AMPK signaling pathway,giving insights into the pharmacological basis of PF.关键词
补骨脂/骨质疏松症/网络药理学/腺嘌呤核苷一磷酸激活的蛋白激酶/作用机制Key words
Psoraleae Fructus/osteoporosis/network pharmacology/AMPK/mechanism分类
医药卫生引用本文复制引用
王镜勋,张方晴,李如灿,李秋月,石钺..基于网络药理学、分子对接和实验验证的补骨脂效应成分及其抗骨质疏松作用机制探讨[J].中国现代中药,2024,26(4):653-664,12.基金项目
中国中医科学院科技创新工程课题(CI2021A04901) （CI2021A04901）
中国中医科学院望京医院苗圃培育项目(WJYY-YJKT-2022-04) （WJYY-YJKT-2022-04）
