基于网络药理学和分子对接的锁阳治痿弱活性成分筛选及含量测定  

Screening and Determination of Active Ingredients of Cynomorium songaricum Rupr.for Treating Impotence based on Network Pharmacology and Molecular Docking

作　　者：宋玉霞 王勤 张明童 李聪颖 李硕[1] Song Yuxia;Wang Qin;Zhang Mingtong;Li Congying;Li Shuo(Gansu University of Traditional Chinese Medicine,Lanzhou 730000,China;Hexi University,Zhangye 734000,China;Gansu Institute for Drug Control,Lanzhou 730000,China)

机构地区：[1]甘肃中医药大学,甘肃兰州730000 [2]河西学院,甘肃张掖734000 [3]甘肃省药品检验研究院,甘肃兰州730000

出　　处：《广东化工》2024年第19期175-177,共3页Guangdong Chemical Industry

基　　金：2019年甘肃省自然基金项目(20JR5RE644);2019年甘肃省中国医药局科研课题(GZK-2019-80);兰州市科技计划项目(2022-3-41);甘肃省药品科研项目(2022GSMPA0017);2023年甘肃省自然基金项目(23JRRG0036)。

摘　　要：目的:基于网络药理学和分子对接技术筛选锁阳治痿弱的功效成分并测定其含量。方法:利用BATMAN-TCM数据库及文献检索获取锁阳的化学成分并筛选出潜在的活性成分;通过PharmMapper和Genecards等数据库筛选潜在活性成分靶标和性功能障碍的靶标;利用STRING数据库获取成分与疾病交集靶标之间的相互关系,构建PPI网络和成分-靶点-通路网络分析锁阳干预性功能障碍的核心靶标;通过Autodock进行核心靶标与活性成分的分子对接,筛选出锁阳治痿弱的功效成分并测定其含量。结果收集并筛选到锁阳的40个潜在的活性成分,通过调节76个潜在靶标参与疾病过程。分子对接结果显示槲皮素、木犀草素、熊果酸、根皮苷4种成分与核心靶点结合能力突出,为锁阳改善性功能障碍的主要物质基础。HPLC测定锁阳中其主要存在形式芦丁、木犀草苷、根皮苷、熊果酸的含量分别为0.331 mg·g^(-1)、0.184 mg·g^(-1)、1.768 mg·g^(-1)、0.017 mg·g^(-1)。结论:芦丁、木犀草苷、熊果酸、根皮苷为锁阳治痿弱的功效成分,建立的HPLC含量测定方法简便、稳定、可靠。Objective:Based on the network pharmacology and molecular docking technology,the effective components of Cynomorium for treating impotence were screened and their contents were determined.Methods:Chemical constituents of cymbidium cymbium were obtained by BATMAN-TCM database and literature search;Potential active ingredient targets and the target genes of sexual dysfunction were screened through databases such as PharmMapper and Genecards.The relationship between intersected targets is obtained by using STRING database,In addition,PPI network and component-target-pathway network is constructed by Cytoscape3.8.2.Through the molecular docking of the core target and the active ingredient with Autodock,the effective ingredient of cyanoyang in treating flasthenia was screened and its content was determined.Results:A total of 40 potential active components were collected and screened,and 76 potential targets were involved in the disease process.Molecular docking results showed that quercetin,luteolin,ursolic acid and phloridin had outstanding binding ability to the core target,which was the main material basis for the improvement of sexual dysfunction.The mass fractions of rutin,luteolin,phloroside and ursolic acid in the main forms of Cynomorium were 0.331 mg·g^(-1),0.184 mg·g^(-1),1.768 mg·g^(-1) and 0.017 mg·g^(-1).Conclusion:Rutin,luteolin,ursolic acid and phloroside are the effective components of Cynomorium in treating impotence.The established HPLC method is simple,stable and reliable.

关 键 词：锁阳 性功能障碍 网络药理学 分子对接 功效成分 含量测定 

分 类 号：R284.1[医药卫生—中药学] R917.101[医药卫生—中医学]