皮肤性病诊疗学杂志2024，Vol.31Issue(3)：180-189,10.DOI:10.3969/j.issn.1674-8468.2024.03.006
基于网络药理学和分子对接探讨蒺藜治疗白癜风的作用机制
Based on network pharmacology and molecular docking to explore the mechanisms of the action of Tribulus terrestris in the treatment of vitiligo
摘要
Abstract
Objective This study was based on the network pharmacology to explore the mechanisms whereby Tribulus terrestris affects vitiligo.Methods The screening criteria for oral bioavailability(OB)and drug-likeness(DL)were set as OB≥30％and DL≥O.18,respectively.The databases of Traditional Chinese Medicine Systems Pharmacology and analysis platforms of OMIM,Swiss Target Prediction and GeneCards were used to screen out target genes of main active ingredients of Tribulus terrestris and construct an"active ingredients-target"network using Cyto-scape 3.9.1 software.Then the target genes of the main active ingredients of Tribulus terrestris and the target genes of vitiligo were intersected to construct a"disease-pathway-target-component-drug"network.In addition,the intersection targets were respectively imported into the STRING platform to construct Protein-Protein Interaction(PPI)Networks,and into the DAVID database for GO and KEGG pathway enrichment analyses.The structure of small molecules of key drug compo-nents and vitiligo-related protein structure were searched on PubChem and PBD.After setting up receptors and ligands,the molecular docking of these two was performed.Results Through screening,we identified 12 active ingredients,including kaempferol,terrestramide,isorhamnetin,sitosterol,which possibly affect 71 targets.PPI network analysis showed ten major targets,inclu-ding AKT1,TNF,ESR1,PPARG,HPGDS,CASP3,and PTGS2.These targets were involved in many biological processes,such as apoptosis,peptide serine phosphorylation,and cell response to reactive oxygen species,through various signaling pathways,including apoptosis,tumor necrosis factor and reactive oxygen species signaling.Molecular docking results showed that the main active components such as kaverol and isorhamnetin were stably bound to the core targets,such as AKT1,TNF and ESR1,the core components regulating key targets.Conclusion Tribulus terres-tris may improve vitiligo through regulating inflammation,apoptosis,immune function and oxida-tive stress.关键词
蒺藜/白癜风/网络药理学/炎症/细胞凋亡/氧化应激/作用机制Key words
Tribulus terrestris/vitiligo/network pharmacology/inflammation/cell ap-optosis/oxidative stress/action mechanism引用本文复制引用
彭怡,何玉清,李伟佳,黄巧,胡敏,潘素跃,王朴,戚嘉慧,江千帆,刘凌宇..基于网络药理学和分子对接探讨蒺藜治疗白癜风的作用机制[J].皮肤性病诊疗学杂志,2024,31(3):180-189,10.基金项目
国家自然科学基金(81773312) （81773312）
广东省"扬帆计划引进紧缺拔尖"人才项目(201433005) （201433005）
广东省东莞市社会发展科技重点项目(20211800905552) （20211800905552）
