丹参活血化瘀活性成分的靶标

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1、物理化学学报(WuliHuaxueXuebao)JanuaryActaPhys.鄄Chim.Sin.,2010,26(1)：199-205199[Article]www.whxb.pku.edu.cn丹参活血化瘀活性成分的靶标12,*1,*31刘海波徐峻彭勇周家驹肖培根(1中国医学科学院北京协和医学院药用植物研究所,北京100193;2中山大学药学院,广州510275;3中国科学院过程工程研究所,北京100190)摘要：丹参活血化瘀活性成分主要有丹参素、迷迭香酸、丹参酮等化合物,这些化合物具有某些共同的化学结构特征.运用靶分子信息学平台,实现丹参共同化学结构特征与已知结构的蛋白质的结合能力的系

2、统化研究,并进一步探索丹参活血作用的机理.结果表明,丹参活血化瘀活性成分主要通过调控人体内肾上腺素类激素的代谢网络,在一定程度上抑制肾上腺素类激素的分解代谢,形成积累,从而对心血管疾病具有治疗效果.丹参活血化瘀活性成分的主要靶标是苯乙醇胺N鄄甲基转移酶、儿茶酚O鄄甲基转移酶和单胺氧化酶A.关键词：药物靶标;丹参;丹参素;中药;活血中图分类号：O641TargetsofDanshen忆sActiveComponentsforActivatingBloodCirculationActivities12,*1,*31LIUHai鄄BoXUJunPENGYongZHOUJia鄄JuXIAOPei鄄Ge

3、n(1InstituteofMedicinalPlantDevelopment,PekingUnionMedicalCollege,ChineseAcademyofMedicalSciences,Beijing100193,P.R.China;2SchoolofPharmaceuticalSciences,SunYat鄄senUniversity,Guangzhou510275,P.R.China;3InstituteofProcessEngineering,ChineseAcademyofSciences,Beijing100190,P.R.China)Abstract：Theactivec

4、omponentsinsalviamiltiorrhizabunge(danshen)includedanshensu,labiatenicacid,andtanshinone,andtheyareknowntobekeycompoundsfordanshen忆sblood鄄activatingeffectintraditionalChinesemedicine.Studiesshowthatthesecompoundshavesomecommonscaffolds.Asystematicinvestigationwasconductedtolocatethetargetsoftheseact

5、ivecomponentsamongproteinswithreportedcrystalstructures.Astructuralinformaticsknowledgebasederivedfromproteinstructureandligand鄄bindingmodeinformationwasemployedinthisinvestigation.Furthermore,dockingmethodswereusedtorationallydiscovertherelationshipbetweenthescaffoldcharacteristicsandthebindingabil

6、itywiththeproteins.Resultsindicatethattheactivecomponentscomprehensivelyinhibitthemetabolicnetworkofadrenaline,whichisastrongendogeneticcardiovascularactivator.Consequently,adrenalineanditsderivativesareaccumulatedandbloodcirculationisactivated.Weproposethatkeyenzymesinthemetabolicpathwayofadrenalin

7、eincludingphenylethanolamineN鄄methyltransferase,catecholO鄄methyltransferase,andmonoamineoxidasesaretargetsfortheactivecomponentsindanshen.Thisresearchaidsintheunderstandingofthemechanismofdanshen忆sact