[1]殷润良,葸慧荣,李喜香,等.基于网络药理学和分子对接技术探究滋阴清骨丸治疗脊柱结核的作用机制[J].西部中医药,2025,38(06):78-85.[doi:10.12174/j.issn.2096-9600.2025.06.15]
　YIN Runliang,XI Huirong,LI Xixiang,et al.Exploring the Mechanism of Nourishing-Yin Clearing-Bone Pills in Treating Spinal Tuberculosis Based on Network Pharmacology and Molecular Docking Technology[J].Western Journal of Traditional Chinese Medicine,2025,38(06):78-85.[doi:10.12174/j.issn.2096-9600.2025.06.15]
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基于网络药理学和分子对接技术探究滋阴清骨丸治疗脊柱结核的作用机制()

《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
38
期数:
2025年06期
页码:
78-85
栏目:
二次研究
出版日期:
2025-06-15

文章信息/Info

Title:
Exploring the Mechanism of Nourishing-Yin Clearing-Bone Pills in Treating Spinal Tuberculosis Based on Network Pharmacology and Molecular Docking Technology
作者:
殷润良1, 葸慧荣2, 李喜香2, 张志瑞2, 李翔2, 王雪梅2, 王建良1, 苏秦1
1.甘肃中医药大学，甘肃 兰州 730030
2.甘肃省中医院，甘肃 兰州 730050
Author(s):
YIN Runliang1, XI Huirong2, LI Xixiang2, ZHANG Zhirui2, LI Xiang2, WANG Xuemei2, WANG Jianliang1, SU Qin1
关键词:
脊柱结核; 滋阴清骨丸; 网络药理学; 分子对接; 作用机制
Keywords:
spinal tuberculosis; nourishing- clearing-bone pills; network pharmacology; molecular docking; mechanism
分类号:
R274.9
DOI:
10.12174/j.issn.2096-9600.2025.06.15
文献标志码:
A
摘要:
目的基于网络药理学和分子对接技术探究滋阴清骨丸治疗脊柱结核的作用机制。 方法运用中药系统药理学数据库与分析平台（traditional Chinese medicine systems pharmacology database and analysis platform，TCMSP）以及SwissTargetPrediction数据库筛选滋阴清骨丸活性成分及其对应靶点；通过人类基因数据库（the human gene database，GeneCards）、在线人类孟德尔遗传数据库（online mendelian inheritance in man，OMIM）、DrugBank数据库收集脊柱结核相关靶点，运用UniPort数据平台整理和规范靶点的基因名称，利用Venny网站获取滋阴清骨丸活性成分与脊柱结核交集靶点；采用Cytoscape 3.9.1软件构建“药物－成分－疾病－靶点”网络，通过STRING数据库构建蛋白－蛋白互作（protein-protein interactions，PPI）网络，运用R语言进行基因本体论（gene ontology，GO）及京都基因与基因组百科全书（kyoto encyclopedia of genes and genomes，KEGG）富集分析；选取关键靶点及核心活性成分，使用PyMOL、AutoDock软件进行分子对接。 结果筛选得到滋阴清骨丸活性成分215个，共573个对应靶基因，脊柱结核疾病相关靶点1504个，滋阴清骨丸活性成分与脊柱结核交集靶点154个；PPI网络排名前10的交集靶点为SRC、HSP90AA1、PIK3R1、MAPK1、PIK3CA、RELA、AKT1、JUN、VEGFA、EGFR；GO富集分析得到生物学过程2545条，细胞组分82条，分子功能193条；KEGG富集分析获得163条相关通路，主要包括PI3K/AKT、松弛素、CTLR信号通路等；分子对接结果显示关键靶点与重要活性成分结合构象稳定，滋阴清骨丸治疗脊柱结核的核心活性成分主要有木犀草素、豆甾醇、β-谷甾醇、山柰酚等。 结论滋阴清骨丸可能作用于SRC、HSP90AA1、PIK3R1等靶点，通过调控PI3K/AKT、松弛素、CTLR等相关信号通路发挥抗脊柱结核作用。
Abstract:
ObjectiveTo explore the mechanism of nourishing-Yin clearing-bone pills in treating spinal tuberculosis based on network pharmacology and molecular docking technology. MethodsTCMSP and Swiss Target Prediction databases were used to screen the active ingredients and corresponding targets of the pills; Genecards, OMIM, and DrugBank databases were used to collect the targets related to spinal tuberculosis. The Uniport data platform was used to organize and standardize the gene names of the targets; the intersection targets of the active ingredient of the pills and spinal tuberculosis were obtained using the Venny website; "medicine-component-disease-target" network was constructed using Cytoscape 3.9.1 software, and the protein-protein interactions (PPI) network was built by STRING database. The Gene Ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment analysis were carried out using R language; key targets and core active ingredients were chosen, PyMOL and AutoDock software were conducted for molecular docking. ResultsThere are 215 active ingredients obtained in the medicine, and 573 corresponding target genes in total, 1504 targets related to spinal tuberculosis, and 154 intersecting targets between the active ingredients of the pills and targets related to spinal tuberculosis; the top ten intersecting targets were identified through PPI network, including SRC, HSP90AA1, PIK3R1, MAPK1, PIK3CA, RELA, AKT1, JUN, VEGFA and EGFR; GO enrichment analysis revealed 2 545 biological processes, 82 cellular components and 193 molecular function; KEGG pathway enrichment analysis obtained 163 related pathways, mainly covering PI3K/AKT, relaxin, CTLR signaling pathway; the results of melocular docking showed that key targets and important active ingredients had stable binding conformation, and the core active ingredients of the medicine in the treatment of spinal tuberculosis were mainly luteolin, stigmasterol,β-Sitosterol, kaempferol, etc. ConclusionNourishing-Yin clearing-bone pills could treat spinal tuberculosis possibly by acting on the targets including SRC, HSP90AA1 and PIK3R1, and regulating PI3K/AKT, relaxin, CTLR and other signaling pathways.

备注/Memo

备注/Memo:
殷润良（1997—），男，在读硕士研究生。研究方向：中药炮制与制剂工艺研究。2022年中央转移支付医疗服务与保障能力提升（中医药事业传承与发展部分）——中医药人才培养重点学科建设项目（甘财社〔2022〕48号）。
更新日期/Last Update: 2025-06-15