中医临床研究2025，Vol.17Issue(7)：15-23,9.DOI:10.3969/j.issn.1674-7860.2025.07.003
基于网络药理学和分子对接技术探究青盲一号方治疗视神经萎缩的活性成分及作用机制
Exploring the active ingredients and action mechanism of the Qingmang Yihao decoction on opticatrophy based on network pharmacology and molecular docking technology
摘要
Abstract
Objective:To investigate the active ingredients and action mechanism of Qingmang Yihao decoction(青盲一号方)in the treatment of optic atrophy based on network pharmacology and molecular docking technology.Methods:TCMSP database was used to find and screen the active ingredients of Qingmang Yihao decoction,the component target was predicted by SwissTargetPrediction database,meanwhile,targets related to optic atrophy were collected through GeneCards,DisGeNET,TTD and OMIM databases,Venny 2.1.0 platform was used to gain drug ingredients-disease common targets.The protein-protein interaction(PPI)network of intersected genes was constructed using STRING database,the PPI network was visually analyzed and MCODE cluster analysis was performed using Cytoscape 3.8.2 software.Gene ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomics(KEGG)pathway analysis were conducted for common targets through DAVID database.The"drug-components-targets-pathway-disease"relationship network was constructed using Cytoscape 3.8.2 software,and key components were obtained through topological analysis.SYBYL 2.1.1 software was used to perform molecular docking between core targets and key components,and visual analysis was carried out by PyMOL software.Results:A total of 47 active ingredients,679 component-related targets,2 828 disease-related targets and 195 drug-disease common targets were obtained.Core targets such as SRC,STAT3,HSP90AA1,MAPK1 and HRAS were obtained by PPI network analysis.A total of 7 gene clusters were identified by MCODE cluster analysis.KEGG enrichment analysis showed that the treatment of optic atrophy with Qingmang Yihao decoction may be related to EGFR tyrosine kinase inhibitor resistance,MAPK signaling pathway,HIF-1 signaling pathway,Ras signaling pathway."Drug components-targets-pathway-disease"relationship network showed that the key components of Qingmang Yihao decoction in the treatment of optic atrophy might be llα,12α-epoxy-3β,23-dihydroxy-30-demethylation-oleanolic-20(29)-ene-28,13β-lactone,3,3'',4',5,5'',6,7-six methoxyl flavonoid,luteolin,jaceosidin,eupatorin.Molecular docking showed that most of the key components had strong binding activity with the core target proteins,among which 3,3'',4'',5,5'',6,7-six methoxyl flavonoid could stably bind with the top five core target proteins.Conclusion:Qingmang Yihao decoction can treat optic nerve atrophy through multi-component,multi-target and multi-pathway,and its main active ingredients may be 3,3'',4'',5,5'',6,7-six methoxyl flavonoid,eupatorin,etc.关键词
青盲一号方/视神经萎缩/网络药理学/分子对接/作用机制Key words
Qingmang Yihao decoction/Optic atrophy/Network pharmacology/Molecular docking/Action mechanism分类
医药卫生引用本文复制引用
俞登江,王哲,汪新芳,冯坤..基于网络药理学和分子对接技术探究青盲一号方治疗视神经萎缩的活性成分及作用机制[J].中医临床研究,2025,17(7):15-23,9.基金项目
山东省中医药科技项目(M-2023288):韦氏三联九针疗法联合活血通络方治疗非动脉炎性前部缺血性视神经病变(气虚血瘀证)临床研究. （M-2023288）
