【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-甲基转移酶、儿茶酚O-甲基转移酶和单胺氧化酶A.更多还原

【Abstract】 The active components in salvia miltiorrhiza bunge(danshen) include danshensu,labiatenic acid,and tanshinone,and they are known to be key compounds for danshen′ s blood-activating effect in traditional Chinese medicine.Studies show that these compounds have some common scaffolds.A systematic investigation was conducted to locate the targets of these active components among proteins with reported crystal structures.A structural informatics knowledgebase derived from protein structure and ligand-binding mode information was employed in this investigation.Furthermore,docking methods were used to rationally discover the relationship between the scaffold characteristics and the binding ability with the proteins.Results indicate that the active components comprehensively inhibit the metabolic network of adrenaline,which is a strong endogenetic cardiovascular activator.Consequently,adrenaline and its derivatives are accumulated and blood circulation is activated.We propose that key enzymes in the metabolic pathway of adrenaline including phenylethanolamine N-methyltransferase,catechol O-methyltransferase,and monoamine oxidases are targets for the active components in danshen.This research aids in the understanding of the mechanism of danshen′s activating blood action.更多还原