基于网络药理学及分子对接技术虚拟筛选中药复方益糖康改善胰岛素抵抗活性成分研究  

Virtual Screening of Active Components of Yitangkang(益糖康)Ameliorating Insulin Resistance Based on Network Pharmacology and Molecular Docking Technology

作　　者：于嘉祥 张瀚文[1] 张文顺[1] 韩雪莹 曲超 冀天威[1] 姜楠[1] 石岩[1] YU Jiaxiang;ZHANG Hanwen;ZHANG Wenshun;HAN Xueying;QU Chao;JI Tianwei;JIANG Nan;SHI Yan(Liaoning University of Traditional Chinese Medicine,Shenyang 110847,Liaoning,China)

机构地区：[1]辽宁中医药大学,辽宁沈阳110847

出　　处：《辽宁中医药大学学报》2023年第2期170-183,共14页Journal of Liaoning University of Traditional Chinese Medicine

基　　金：国家重点基础研究发展计划(973计划)项目(2013CB532004);辽宁省教育厅一般项目(L201941);辽宁省“兴辽英才计划”青年拔尖人才项目(XLYC2007121);中国博士后科学基金面上资助项目(2021M693852);辽宁省科技厅博士科研启动课题(2021-BS-183)。

摘　　要：目的通过网络药理学及分子对接技术,对中药复方益糖康改善胰岛素抵抗的作用机制进行了预测,同时虚拟筛选其改善胰岛素抵抗的活性成分。方法通过TCMSP、DisGeNET、CTD、GeneCards、OMIM数据库获取中药复方益糖康中活性成分及胰岛素抵抗疾病靶点,并进行整理与筛选,用TCMSP靶点预测模型预测中药复方益糖康符合筛选标准的活性成分可能作用的靶点,并与胰岛素抵抗的疾病靶点取交集,作为中药复方益糖康改善胰岛素抵抗可能的作用靶点,用Cluster Profile R包进行富集分析。从CTD、GEO数据库各选取2个有研究意义的靶点作为重要蛋白受体;从KEGG分析的重要通路中选取2个关键靶点作为重要蛋白受体。以上重要蛋白受体确定结合位点后分别与中药复方益糖康符合筛选标准的有效成分运行Vina进行分子对接,虚拟筛选其改善胰岛素抵抗的活性成分并对可能的作用机制进行讨论。结果①通过相应的网站、数据库分析,共获取中药复方益糖康治疗胰岛素抵抗的潜在靶点202个,涉及到对营养物质、血管病变、氧化物质代谢的调节等多个生物过程,与多个细胞器的共同作用及神经递质和肾上腺素受体活性有关,涉及到多个与神经、炎症、代谢过程有关的通路;②INSR、NOS3、LPL、GRB14、RAGE、JAK2作为重要蛋白受体。③以上重要蛋白受体通过与中药复方益糖康所有有效成分进行分子对接,发现薯蓣皂苷元、Xambioona、异丹参酮II、Lantadene A、甘草糖苷E、黄芪甲素A、甘草皂苷H2、异丹参酮I、新黄烷酮、甘草皂苷C2、酸浆苦味A、Longikaurin A是中药复方益糖康改善胰岛素抵抗的潜在活性成分,作用机制主要涉及抗炎及抗氧化应激。结论网络药理学的结果提示:中药复方益糖康改善胰岛素抵抗是通过多成分、多靶点、多通路、多生物途径实现的,通过分子对接技术成功筛出中药复方益糖康改Objective This research predicted the mechanism of Yitangkang(益糖康)and virtual screened its active components on ameliorating insulin resistance by network pharmacology and molecular docking technology.Methods Obtaining,arranging and screening the active components of Yitangkang and disease targets of insulin resistance through databases in TCMSP,DisGeNET,CTD,GeneCards,OMIM.The TCMSP target prediction model is used to predict the possible targets of the active components that meet the screening criteria,and intersect with the disease targets of insulin resistance,as possible target of Yitangkang to ameliorate insulin resistance,Cluster Profile R package was used for enrichment analysis.Two significant targets were selected as important protein receptors from CTD and GEO databases respectively.Two significant targets were selected as important protein receptors from the important pathways analyzed by KEGG.After the binding sites of the above important protein receptors were determined,they were conducted molecular docking by Vina with the effective components of Yitangkang,virtually screen the active components that ameliorating insulin resistance,and analysing the possible mechanism.Results①A total of 202 potential targets of Yitangkang in the treatment of insulin resistance were obtained by analysing corresponding websites and databases.Involving multiple biological processes such as the regulation of nutrients,vascular diseases and oxidant metabolism,which are related to the joint action of multiple organelles and the activities of neurotransmitters and adrenoceptors,and many related to nerves,inflammation pathways related to metabolic processes.②INSR,NOS3,LPL,GRB14,RAGE,JAK2 were selected as important protein receptors.③Through molecular docking with all the effective components of Yitangkang,we found that diosgenin,Xambioona,isotanshinoneⅡ,lantadene A,glycyrrhizin E,astragaloside A,glycyrrhizin H2,isotanshinone I,neoflavanone,glycyrrhizin C2,physalin A and longikaurin A are the potential active c

关 键 词：益糖康 胰岛素抵抗 网络药理学 分子对接 

分 类 号：R285.5[医药卫生—中药学]