摘要
通过生物信息学方法探究传统中药材槟榔的抗菌机制,并以分子对接进一步验证。首先通过TCMSP数据库筛选得到槟榔的活性成分及相关作用靶点;其次在GeneCards数据库中检索并收集“抗菌”相关靶点,使用STRING数据库构建PPI网络筛选抗菌作用核心靶点,并利用DAVID数据库对筛选的核心靶点进行GO和KEGG富集分析;最后将槟榔有效成分及核心靶点进行分子对接。结果表明:PTGS2、PRKACA、ESR1等11个靶点可能是槟榔发挥抗菌作用的核心靶点;槟榔发挥抗菌作用主要涉及一氧化氮生物合成的正向调控、细胞对热的反应等生物过程,并调控脂肪细胞内脂蛋白的调节、5-羟色胺能突触等信号通路;分子对接验证槟榔活性成分与靶标蛋白可通过分子间氢键形成稳定的复合物。综上,槟榔可通过多种活性成分、多个靶标、多条信号通路的抗菌机制发挥作用,为进一步阐明槟榔抗菌性能及应用开发提供理论基础。
The antibacterial mechanism of a traditional Chinese medicinal herb betel nut was explored by bioinformatics methods,and further verified by molecular docking.Firstly,the active ingredients and related targets of betel nut were screened through the TCMSP database.Secondly,"antibacterial"related targets were searched and collected in the GeneCards database.STRING database was used to construct PPI network to screen the core targets of antibacterial action,and DAVID database was used to perform GO and KEGG enrichment analysis on the selected core targets.Finally,molecular docking was performed on the active ingredients of betel nut and core targets.The results showed that PTGS2,PRKACA,ESR1 may be the main targets for betel nut to exert antibacterial effects.The antibacterial effect of betel nut mainly involved the positive regulation of nitric oxide biosynthesis process,cellular response to heat and other biological processes,and it also regulated the regulation of lipoproteins in adipocytes,serotonergic synapse and other signaling pathways.Molecular docking proved that the active ingredients of betel nut can form stable complexes with target proteins through intermolecular hydrogen bonding.In summary,betel nut may exert its antibacterial mechanism through multiple active ingredients,multiple targets,and multiple signaling pathways.It provided a theoretical basis for further elucidating the antibacterial properties and application development of betel nut.
作者
于子厚
邱化蛟
孙荣健
陈文洋
林悦
李婧
王伟东
邱财生
赵信林
申贵男
Yu Zihou;Qiu Huajiao;Sun Rongjian;Chen Wenyang;Lin Yue;Li Jing;Wang Weidong;Qiu Caisheng;Zhao Xinlin;Shen Guinan(College of Life Science and Biotechnology,Heilongjiang Bayi Agricultural Univercity/Heilongjiang Provincial Key Laboratory of Environmental Microbiology and Recycling of Argo-Waste in Cold Region,Daqing 163319;College of Life Science,Northeast Forestry University;Institute of Bast Fiber Crops,Chinese Academy of Agricultural Sciences)
出处
《黑龙江八一农垦大学学报》
2025年第6期88-94,101,共8页
journal of heilongjiang bayi agricultural university
基金
黑龙江省教育厅产业项目(LJGXCG2022-006)
黑龙江省自然科学基金(SS2022B001)。
关键词
槟榔
生物信息学
分子对接
抗菌
betel nut
network pharmacology
molecular docking
antibacterial
