透骨消痛胶囊防治骨性关节炎的化学空间分析  

Chemical Space Analysis of Tougu Xiaotong Capsule in Preventing and Treating Osteoarthritis

作　　者：刘献祥[1] 郑春松[1] 叶蕻芝[1] 徐筱杰[2] 

机构地区：[1]福建中医学院中西医结合研究院,福建福州350108 [2]北京大学化学与分子工程学院,北京100871

出　　处：《福建中医学院学报》2010年第2期16-18,27,共4页Journal of Fujian College of Traditional Chinese Medicine

基　　金：福建省科技厅重点项目(2009Y0029);福建省教育厅科技项目A类(JA09129);福建省卫生厅青年科研课题(2009-1-35)

摘　　要：目的从化学空间角度探讨透骨消痛胶囊防治骨性关节炎的作用机制。方法运用计算机方法对透骨消痛胶囊中分子组成的数据集及药物分子/类药分子数据集进行化学空间分析,对一些特征描述符的分布进行了描述,同时采用主成分分析方法将多维化学空间映射到二维空间以得到更直观的图像。结果透骨消痛胶囊中分子与药物分子/类药分子在化学空间有较好的重叠。结论本方法直观地揭示了透骨消痛胶囊防治骨性关节炎的重要意义。Objective To explore the molecular mechanisms of Tougu Xiaotong capsule in preventing and treating osteoarthritis from the view of chemical space. Methods The chemical space of molecular dataset in Tougu Xiaotong capsule and dataset of drug molecule/drug like ligand were analyzed by computer method, and the distributions of some feature descriptors were described. The multidimensional space was mapped to two dimensional space by principal component analytical method. Results The effective components of Tougu Xiaotong capsule and drug molecule/drug like ligand had the same chemical space. Conclusion The method can visually reveal the important significance of Tougu Xiaotong capsule in preventing and treating osteoarthritis.

关 键 词：透骨消痛胶囊 骨性关节炎 化学空间 分子描述符 

分 类 号：R274.9[医药卫生—中西医结合]