【作者】 刘韬； 黄红兵； 林子超； 刘庆； 朱伟；

【Author】 LIU Tao~1,HUANG Hong-bin,LIN Zichao,LIU Qin,ZHU Wei~2 (1.Department of Chemotherapy,Tumor Hospital of Sun Yat-sen University,Guangzhou 510060;2. Guangdong Hospital of traditional Chinese medicine,Guangzhou 510106)

【机构】 华南肿瘤学国家重点实验室中山大学附属肿瘤医院药剂科； 广东省中医院中药制剂实验室；

【摘要】 目的:应用计算机系统生物学方法预测茵陈蒿汤的分子靶标,并阐明有效成分群的协同作用机制。方法:采用TCMGeneDIT数据库系统,文本挖掘茵陈蒿、大黄、栀子各自所能影响的基因或蛋白质数据;收集茵陈蒿汤中6,7-二甲基氧香豆素、京尼平苷、红花黄色素A、大黄酸、大黄素等17种血中移行成分,采用Accelrys公司DiscoveryStudio 2.5版完成分子构建,并上载至PharmMapper服务器进行靶标预测;从BIND、BioGRID、DIP、HPRD、IntAct、MINT等分子相互作用数据库中收集与预测靶标有直接相互作用的蛋白质,进行综合分析。结果:已有的实验证实:4个蛋白质与茵陈蒿相关,8个蛋白质与大黄相关,没有蛋白质与栀子相关。大黄酸、大黄素、6,7-二甲基氧香豆素、绿原酸等6种化学成分不但可直接作用于实验证实的靶标,也可像异秦皮啶、槲皮素3-O-葡萄糖苷等8种化学成分一样,通过影响相关靶标而发挥间接的治疗作用。结论:本研究结果可为茵陈蒿汤的后续研究提供有用的线索,促进茵陈蒿汤的分子作用机制研究,本研究策略可为中药复方的系统研究提供参考。更多还原

【Abstract】 Objective:To predict the potential molecular target proteins of Yinchenhao decoction by computer systems biology approaches.Methods:For text mining, TCMGeneDIT was used to retrieve association information regarding genes or proteins, Artemisiae scopariae herba and Rhei radix et rhizome and Gradeniae fructus.Based on the chemical structure of 17 main compounds absorbed into blood after oral administration of Yinchenhao decoction,target identification and analysis was conducted to determine the target proteins of those compounds using PharmMapper sever.The proteins which have direct interaction with predictive target proteins were selected by screening BIND,BioGRID,DIP, HPRD,IntAct,MINT database.Results:Four and eight genes or proteins were found to respectively associate with Artemisiae scopariae herba and Rhei radix et rhizome.Six components including rhein,emodin,6,7- dimethoxy coumarin not only directly interact with target proteins which were proved by experiments,but also interact with other related proteins. Eight components such as isofradin,quercetin-3-O-glycoside can only play assistant roles by interacting with related proteins.Conclusion:The result provided useful information for further research.It is expected it be helpful for understanding the molecular mechanism of Yinchenhao decoction.Taken together,the protocol developed in this study may lead to a deeper understanding of a system as a whole in the mechanism of Chinese formula.更多还原