重庆医学2025，Vol.54Issue(7)：1552-1559,1565,9.DOI:10.3969/j.issn.1671-8348.2025.07.005
数据挖掘联合网络药理学与分子对接分析淫羊藿-丹参治疗肾虚血瘀型骨质疏松的作用机制
Action mechanism of Yinyanghuo-Danshen in treating kidney deficiency and blood stasis type osteoporosis through data mining combined with network pharmacology and molecular docking
摘要
Abstract
Objective To explore the compatibility and combination patterns of traditional Chinese medicine(TCM)formulas in treating kidney deficiency and blood stasis type osteoporosis,to identify the most frequently used drug pairs,and to explore their mechanisms of action in treating kidney deficiency and blood stasis type osteoporosis through network pharmacology and molecular docking,providing theoretical guidance for clinical medication.Methods Formulas used for treating kidney deficiency and blood stasis type osteopo-rosis in the past 10 years were screened from databases such as CNKI and Wanfang.SPSS,Origin,and IBM SPSS Modeler software were used for frequency,taste and meridian statistics,and drug combination analysis.Cluster analysis was applied to identify the core drug combinations.The best drug pair for treating kidney de-ficiency and blood stasis type osteoporosis was selected.Network pharmacology analysis was conducted on this drug pair to identify core targets,main components,and signaling pathways.Molecular docking was performed using AutoDockTools,AutoDock Vina,and PyMOL software to further verify the possibility of their interac-tions.Results A total of 117 formulas containing 148 TCMs were screened out.The frequently used drugs and combinations were mainly kidney-yang and kidney-yin tonics and blood-activating and stasis-eliminating drugs,with sweet and warm tastes,mostly attributed to the liver and kidney meridians.Further cluster analy-sis of drugs with a frequency greater than 20 yielded five categories.The Epimedium-Bupleurum combination was selected for network pharmacology analysis,which identified 89 targets.Core targets included STAT3,IL-6,and JUN.Main components were cryptotanshinone,kaempferol,luteolin,and quercetin.Molecular docking was performed on the main components and core targets to verify the treatment effect of the drugs on osteopo-rosis.Conclusion TCM treatment of kidney deficiency and blood stasis type OP mainly focuses on tonifying the liver and kidney and activating blood circulation to remove stasis,supplemented by tonifying the spleen and boosting qi.This can provide a theoretical basis for the clinical treatment of OP.Additionally,the Epime-dium-Bupleurum drug pair can exert therapeutic effects on osteoporosis through a multi-target and multi-pathway mechanism,laying the foundation for subsequent experiments and clinical applications.关键词
骨质疏松/肾虚血瘀/淫羊藿-丹参/网络药理学/数据挖掘/分子对接Key words
osteoporosis/kidney deficiency and blood stasis/epimedium-bupleurum/network pharma-cology/data mining/molecular docking分类
医药卫生引用本文复制引用
龚卫月,王利敏,朱洁..数据挖掘联合网络药理学与分子对接分析淫羊藿-丹参治疗肾虚血瘀型骨质疏松的作用机制[J].重庆医学,2025,54(7):1552-1559,1565,9.基金项目
浙江省中医药科技计划项目(2023ZR133) （2023ZR133）
浙江省湖州市公益性应用研究项目(2023GZB10) （2023GZB10）
