基于网络药理学与分子对接分析都梁丸抗偏头痛的作用机制  

Analysis of Anti-migraine Mechanism t of Duliang Pill based on Network Pharmacology and Molecular Docking

作　　者：王静[1] 朱春璐 袁子民[1] WANG Jing;ZHU Chun-Lu;YUAN Zi-Min(College of Pharmacy,Liaoning University of Traditional Chinese Medicine,Dalian I16600,China;Shiyao Group Yuanda Dalian Pharmaceutical Co.Ltd.,Dalian 116621,China)

机构地区：[1]辽宁中医药大学药学院,辽宁大连116600 [2]石药集团远大大连制药有限公司,辽宁大连116021

出　　处：《中国药物经济学》2023年第8期27-33,共7页China Journal of Pharmaceutical Economics

基　　金：辽宁省教育厅2022年度高等学校基本科研项目(LJKMZ20221320);辽宁省自然科学基金资助项目(2019-ZD-0440)。

摘　　要：目的运用网络药理学方法与分子对接技术探讨都梁丸抗偏头痛的分子作用机制。方法依据反向药效团匹配方法预测活性成分靶点信息,通过DrugBank、GeneCards、NCBI数据库对比筛选抗偏头痛靶点,通过Rv 3.5.1软件进行潜在靶点基因本体(GO)富集分析和京都基因与基因组百科全书(KEGG)通路注释分析,采用Cytoscape软件构建成分-靶点-通路网络图,通过String数据库获取蛋白相互作用,用Systems dock Web Site对其进行分子对接验证。结果网络药理学分析结果表明都梁丸中的活性成分可通过干预22个潜在靶点和调节肾素-血管紧张素系统、胰岛素抵抗、MAPK信号通路发挥抗偏头痛作用。分子对接结果中dockingscore>4.25占76%,说明活性成分与靶点之间有一定的结合活性。结论都梁丸可能通过“多成分-多靶点-多通路”调控MME、肾素-血管紧张素系统、激素受体等发挥抗偏头痛作用。Objective The molecular mechanism of anti-migraine of Duliang Pill was studied by network pharmacology and molecular docking technique.Methods The target information of active components was predicted according to the reverse pharmacophore matching method,and the anti-migraine targets were screened by DrugBank,GeneCards and NCBI databases.GO enrichment analysis and KEGG pathway annotation analysis of potential targets were done by Rv 3.5.1 software.Component-target-pathway network diagram was constructed by Cytoscape software,protein-protein interaction was obtained by String database,and molecular docking was verified by Systems dock Web Site.Results The results of network pharmacological analysis showed that the active components of Duliang pills could play an anti-migraine effect by intervening 22 potential targets and regulating renin-angiotensin system,insulin resistance and MAPK signal pathway.Docking score>4.25 accounted for 76%of the molecular docking results,indicating that there is a certain binding activity between the active components and the targets.Conclusion Duliang Pill may play an anti-migraine effect mainly through"multi-component-multi-target-multi-pathway"regulation of MME,RAS,hormonereceptors.

关 键 词：网络药理学 分子对接 都梁丸 偏头痛 

分 类 号：R259[医药卫生—中西医结合] R285.5[医药卫生—中医内科学]