特产研究2023，Vol.45Issue(6)：18-29,12.DOI:10.16720/j.cnki.tcyj.2023.217
基于GEO芯片挖掘联合网络药理学及分子对接探讨当归补血汤治疗股骨头坏死分子机制
Exploring the Molecular Mechanism of Danggui Buxue Decoction in Treating Femoral Head Necrosis based on GEO Chip Mining Combined with Network Pharmacology and Molecular Docking
摘要
Abstract
Exploring the molecular mechanism of Danggui Buxue Decoction in treating femoral head necrosis through GEO data mining,network pharmacology,and molecular docking methods.Use databases such as TCMSP and Uniprot to select the active ingredients and cor-responding targets of Danggui Buxue Decoction.Use databases such as GEO,GeneCards,OMIM,and PharmaGkb to obtain treatment tar-gets for femoral head necrosis.Use the Venny online mapping platform to obtain common targets for Danggui Buxue Decoction to treat fem-oral head necrosis.Using Cytoscape software,construct the"Danggui Buxue Decoction Active Components Action Targets"and"Danggui Buxue Decoction Active Components Femoral Head Necrosis"networks and core target protein interaction networks.Using the DAVID dat-abase,GO and KEGG enrichment analysis was conducted on the common targets of Danggui Buxue Tang in the treatment of femoral head necrosis.Use software such as PyMOL,Chem3D,and AutoDockTools to connect key active ingredients with core targets for molecular doc-king.The results showed that the key active ingredients of Danggui Buxue Decoction were kaempferol,quercetin,mangiferin,7-O-methyl-isomicro convex sword leaf alcohol,and isorhamnetin.The core targets of Danggui Buxue Decoction for treating femoral head necrosis were IL-6,VEGFA,MMP9,TNF,and IL-1 β Etc;GO function analysis mainly involves positive regulation of transcription,positive regulation of DNA template gene expression,negative regulation of RNA polymerase Ⅱ promoter transcription,positive regulation of cell proliferation,inflammatory reaction,positive regulation of apoptosis process,response to drugs,negative regulation of apoptosis process,negative regu-lation of cell proliferation and other biological processes;The enrichment analysis of KEGG pathway mainly involves PI3K-Akt,MAPK,TNF,IL-17 and other related pathways;Molecular docking verification showed that the binding energy of the key active component of Dan-ggui Buxue Decoction for the treatment of femoral head necrosis and the docking of the core target were lower than-5 kJ/mol,suggesting that it had good binding activity.Danggui Buxue Decoction may exert therapeutic effects on femoral head necrosis through multiple com-ponents,targets,and pathways,further elucidating the potential pharmacological mechanism of Danggui Buxue Decoction in treating fem-oral head necrosis,and providing a preliminary basis for further research on this drug.关键词
当归补血汤/GEO芯片挖掘/网络药理学/分子对接/股骨头坏死/分子机制Key words
Danggui Buxue Decoction/Geo database/network pharmacology/molecular docking/necrosis of femoral head/molecular mechanism分类
医药卫生引用本文复制引用
黄为,黄有荣,章晓云,韦宗波,叶来生,冯海波,李宏宇,孟林..基于GEO芯片挖掘联合网络药理学及分子对接探讨当归补血汤治疗股骨头坏死分子机制[J].特产研究,2023,45(6):18-29,12.基金项目
广西青年岐黄学者培养项目(桂中医药科教发[2022]13号) （桂中医药科教发[2022]13号）
黄有荣桂派中医大师培养项目(桂中医药科教发[2022]6号) （桂中医药科教发[2022]6号）
广西自然科学基金青年基金项目(2020GXNSFBA159053) （2020GXNSFBA159053）
国家自然科学基金资助项目(81960803) （81960803）
广西壮族自治区临床重点专科(创伤外科)建设项目(部门预算社[2021]) （创伤外科）
广西中医药大学桂派中医药传承创新团队项目(2022A004) （2022A004）
广西高校青年教师基础能力提升项目(2019KY0352) （2019KY0352）
