生脉散血中移行成分分子靶标的计算机系统生物学预测  

Exploring the Potential Molecular Target Proteins of Multiple Constituents Absorbed into Plasma in Shenmai San Based on Computational Systemic Biology

作　　者：朱艳芳[1] 朱伟[2,3] 

机构地区：[1]广州中医药大学中医病机与治法研究实验室,广州510520 [2]广州中医药大学第二临床医学院 [3]广东省中医药科学院,广州510006

出　　处：《中国实验方剂学杂志》2012年第4期278-282,共5页Chinese Journal of Experimental Traditional Medical Formulae

基　　金：国家自然科学基金项目(81001658);广东省自然科学基金项目(9151063201000050);广东省中医药科学院临床研究专项(2010015);广东省普通高校重点实验室基金项目(AAF111111a10)

摘　　要：目的:应用计算机系统生物学方法预测生脉散的分子靶标,并为生脉散的分子机制提供线索。方法:采用TCMGeneDIT数据库系统,文本挖掘人参、麦冬、五味子各自所能影响的基因或蛋白质数据;收集生脉散中五味子醇甲、五味子醇乙、戈米辛D、五味子乙素、γ-五味子素、20(S)-人参皂苷Rh、人参皂苷Rk3等14种血中移行成分,采用Accelrys公司Discovery Studio 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:已有的实验发现,五味子有10个血中移行成分,人参只有4个血中移行成分;人参与55个基因相关,五味子与1个基因相关,没有基因与麦冬相关。人参的4种血中移行成分不但可直接作用于实验证实的靶标,还能影响相关靶标发挥广泛的生物学效应。五味子的10种血中移行成分只能通过影响相关靶标而发挥间接的治疗作用。结论:结果可为生脉散的后续研究提供有用的线索,促进生脉散的分子作用机制研究,为中药复方的系统研究提供参考。Objective：To predict the potential molecular target proteins of multiple constituents of Shenmai San absorbed in plasma based on computational systems biology approaches.Method：TCMGeneDIT was used to collected data regarding genes or proteins affected by Panax ginseng,Ophiopogon japonicus.and Schisandra chinensis.Based on the chemical structure of 14 main compounds absorbed into plasma after oral administration of Shenmai San,target identification and analysis were 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,ioGRID,DIP,HPRD,IntAct,MINT database.Result：Fifty five genes or proteins associated with P.ginseng were found.One gene or protein associated with S.chinensis was found.Four components of P.ginseng not only directly interact with target proteins which were proved by experiments,but also interact with other related proteins.Ten components of S.chinensis can only play assistant roles by interacting with related proteins.Conclusion：The result provided useful evidence for further research.It is expected that it be helpful for understanding the molecular mechanism of Shenmai San.Taken together,the protocol developed in this study may lead to a deeper and systematc understanding in the mechanism of Chinese formula.

关 键 词：计算机系统生物学 生脉散 分子靶标 

分 类 号：R285.5[医药卫生—中药学]