仙鹤延龄方抗肿瘤活性的计算药理学  

Computational Pharmacology of Xianhe Yanling Recipe in Anti-tumor Activity

作　　者：姜明[1] 郑啓盛 于光允[1] 龙伟[1] 刘培勋[1] 

机构地区：[1]中国医学科学院北京协和医学院放射医学研究所,天津市放射医学与分子核医学重点实验室,天津300192

出　　处：《医药导报》2014年第11期1401-1406,共6页Herald of Medicine

基　　金：国家自然科学基金资助项目(81202153);协和青年基金;中央高校基本科研业务费专项资金资助项目(3332013104;3332013008);教育部博士点新教师基金资助项目(20121106120042)

摘　　要：目的研究仙鹤延龄方抗肿瘤活性的分子机制。方法采用分子对接、生物网络技术、化学空间技术和药动学性质预测等计算药理学方法研究仙鹤延龄方中241个小分子化合物的作用机制。结果仙鹤延龄方大部分分子具有良好的类药性质;仙鹤延龄方中小分子在化学空间中的分布表明,该方中大部分活性分子具有相似活性,说明仙鹤延龄方组方科学;仙鹤延龄方中既存在一个分子与多个靶蛋白的相互作用,也存在不同分子作用于同一个蛋白的现象,例如靶点环氧化酶-2(COX-2)与40个小分子存在相互作用,分子儿茶素与COX-2等5个靶点存在相互作用。结论该结果有助于理解仙鹤延龄方抗肿瘤活性复杂的作用机制。Objective To explore the antitumor mechanism of xianhe yanling recipe（ XHYLR）. Methods The mechanism of action of 241 compounds contained in the Chinese medicine,XHYLR was studied by using computational pharmacological. Methods including molecular docking,biotechnology network,chemical space technology and the prediction of absorption,distribution,metabolism,excretion and toxicity（ ADME / T）. Results Most of the compounds in XHYLR had good drug-like properties. Distribution of 241 compounds in chemical space also revealed that these compounds showed similar anti-tumor activity. It suggested that the prescription of XHYLR was reasonable. The phenomena that one molecular interacted with multiple target proteins and several molecules interact with one target protein were observed in XHYLR. For example,the COX-2interacted with 40 micromolecules,and catechin interacted with five targets including COX-2. Conclusion These results are helpful for understanding the complicated mechanism of anti-tumor activity of XHYLR.

关 键 词：仙鹤延龄方 抗肿瘤 分子对接 生物网络 化学空间 

分 类 号：R282[医药卫生—中药学] R285[医药卫生—中医学]