寿胎丸计算机药理学研究  

Computerized Pharmacology Research on Shoutaiwan Formula

作　　者：朱伟 罗颂平[2] 

机构地区：[1]广州中医药大学第二附属医院,广州510006 [2]广州中医药大学第一附属医院,广州510520

出　　处：《中国实验方剂学杂志》2012年第21期166-169,共4页Chinese Journal of Experimental Traditional Medical Formulae

基　　金：国家自然科学基金课题(81001658);广东省自然科学基金课题(9151063201000050);广东省高校重点实验室开放基金(ZF201110)

摘　　要：目的:应用计算机化学信息学方法计算寿胎丸的小分子化学成分的物理化学性质,采用分子结构相似性搜索预测寿胎丸小分子化学成分的分子靶标。方法:收集寿胎丸已经确定的87个小分子化学成分,采用Discovery Studio(2.5)软件计算小分子化学成分的分子描述符,并进行深入分析,预测它们的类药性、药物吸收、分布、代谢、排泄(ADME)和毒理学性质,并将这些小分子化学成分以SML格式上载至ChemProt服务器,预测各化学成分的靶标。结果:金丝桃苷、槲皮素、獐牙菜苷、龙胆碱等8种化学成分是寿胎丸有效成分,并分别预测它们的靶点。结论:寿胎丸的8种有效成分可根据预测靶点进行细胞和动物实验验证。Objective： To calculate the physical and chemical properties of compounds in Shoutaiwan. The molecular targets of these compounds were predicted by molecular structure similarity search method. Method： Eighty seven compounds of Shoutaiwan were collected for this research. The molecular descriptors of those compounds were calculated and in-depth analyzed to forecast the nature of their drug-like, ADME and toxicology using Discovery Studio （2.5） software. Target proteins prediction was conducted by uploading the SML format of these compounds to ChemProt sever. Result： Eight compounds such as hyperin, quercetin and Swertia glycosides are the active compounds of Shoutaiwan. Their target proteins were also predicted respectively. Conclusion： The result provides useful information for further cell and animal research. It will be helpful for new drug development based on Shoutaiwan.

关 键 词：计算机 药理学 寿胎丸 

分 类 号：R285.5[医药卫生—中药学]