[关键词]
[摘要]
目的 基于UPLC-Q-Exactive Orbitrap MS/MS技术鉴定矮陀陀Munronia henryi中的化学成分,并运用网络药理学分析,结合分子对接技术,深入研究民族药矮陀陀改善类风湿性关节炎的潜在靶点与作用机制。方法 采用UPLC-Q-Exactive Orbitrap MS/MS技术分析鉴定矮陀陀化学成分。将化合物结构输入Swiss数据库进行类药性筛选和靶点预测;使用OMIM、TTD、Gene Cards数据库检索类风湿性关节炎相关靶点,并对化合物靶点和疾病靶点进行交集处理;应用Cytoscape技术来建立靶点相互作用网络;运用微生信平台对关键靶点进行基因本体(GO)和京都基因和基因百科全书(KEGG)信号通路分析;采用AutoDockTools 1.5.7软件对化合物和核心靶点进行分子对接模拟。结果 质谱分析从矮陀陀二氯甲烷部位鉴定出63个化合物。其中42个化合物通过类药性筛选,有37个化合物可预测到靶点。共筛选出338个药物靶点、1 889个疾病靶点和154个交集靶点。通过GO分析和KEGG分析可知矮陀陀中的柠檬苦素可能通过多条信号通路与生物途径发挥治疗类风湿性关节炎的作用。分子对接结果显示,矮陀陀中的柠檬苦素可以能够与类风湿性关节炎的关键治疗靶点稳定结合。结论 矮陀陀中富含的柠檬苦素成分可能通过多靶点、多通路的方式发挥抗类风湿性关节炎作用,为后续疾病的研究和药物研发提供了参考依据。
[Key word]
[Abstract]
Objective Based on UPLC-Q-Exactrap Orbitrap MS/MS technology to identify the chemical components of Munronia henryiHarms, combining network pharmacology and molecular docking technology to study the mechanism of Munronia henryi Harms in treating rheumatoid arthritis. Methods UPLC-Q-Exactive Orbitrap MS/MS technology was used to identify the chemical components of Munroniahenryi Harms. Using the Swiss database to screen and predict targets, obtain disease targets through databases such as Gene Cards, OMIM, TTD. Take the intersection of the two targets, constructing a target interaction network using Cytoscape. Using the Online bioinformatics analysis and visualization cloud platform for GO and KEGG analysis. AutoDockTools 1.5.7 software was used to simulate the molecular docking between the compound and the core target. Results 63 Compounds were derived, 42 compounds were screened, and 37 compounds were predicted to target. 338 drug targets, 1 889 disease targets, and 154 intersection targets were screened out. GO analysis and KEGG analysis indicate that Munronia henryi Harms can exert therapeutic effects on rheumatoid arthritis through multiple biological pathways and pathways. Molecular docking shows that Munronia henryi Harms can stably bind to targets targeting rheumatoid arthritis. Conclusion Munronia henryiHarms can treat rheumatoid arthritis through multiple targets and pathways, providing a reference basis for subsequent disease research and drug development.
[中图分类号]
285
[基金项目]
国家自然科学基金资助项目(32400324);安徽省高等学校科学研究重点项目(2022AH050489);安徽省高校学科(专业)带头人培育项目(DTR2023026);中药研究与开发安徽省重点实验室开放课题(AKLPDCM202305)