整合化学物质组学和网络生物学分析鬼箭羽治疗肾炎的潜在药效物质基础

Analysis of potential pharmacodynamic material basis of Euonymus alatus in treatment of nephritis based on integrated chemomics and network biology

该文旨在整合化学物质组学和网络生物学以探究中药鬼箭羽治疗肾炎的潜在药效物质基础。通过查阅文献和利用在线数据库自建鬼箭羽化学成分数据库,采用UPLC-Q-TOF/HRMSE技术和UNIFI软件对其化学成分进行鉴定,在此基础上,运用网络生物学方法对其化学成分作用靶点及肾炎疾病作用靶点进行比对、分子对接研究和深入的分析,并结合已有文献的报道,得到鬼箭羽治疗肾炎的潜在药效物质基础。自建鬼箭羽化学成分数据库共收载62个化学成分,运用质谱鉴定出24个化学成分,基于网络生物学方法,反向筛选得到22个重要的化学成分和5个潜在关键靶点。分子对接研究发现槲皮素、山柰酚、儿茶素等11个化学成分可能是鬼箭羽治疗肾炎的潜在药效物质基础。该研究从化学物质组学入手,联合运用网络生物学技术,将药物成分和疾病的作用靶点建立起网络互作模型,通过复杂网络中各靶点间的相互作用,可方便且快速地找到其关键靶点,将关键靶点与药物小分子进行分子对接,即可筛选出其潜在药效物质基础,为后续的活性成分与分子机制的研究提供了参考。

This paper was aimed to explore the potential pharmacodynamics effect of Euonymus alatus in the treatment of nephritis based on integrated chemomics and network biology.The chemical constituent database of E.alatus was constructed by consulting litera-ture and using online database.The chemical constituents were identified by UPLC-Q-TOF/HRMS^E and UNIFI software.On this basis,a series of comparisons,molecular docking studies and in-depth analysis of the chemical constituents and nephritis disease targets were carried out with use of network biology method,and the potential pharmacodynamic effect of E.alatus for the treatment of nephritis was investigated by reviewing the existing.In this study,62 chemical constituents were collected in the database of chemical consti-tuents of E.alatus,and 24 chemical constituents were identified by mass spectrum.Subsequently,based on the network biology me-thod,22 important chemical constituents and 5 key targets were obtained by reverse screening.Molecular docking study showed that a total of 11 chemical constituents such as quercetin,kaempferol,and catechinmay be the potential material basis for E.alatus in the treatment of nephritis.Starting with chemomics and using the technology of network biology,we established a network interaction model between drug components and disease targets in this study.Through the interaction between targets in complex networks,we can find the key targets easily and quickly.By docking the key targets with small drug molecules,we can screen out the potential pharmacodynamic components,providing a reference for the follow-up study of active ingredients.