从化学空间角度看独活寄生汤治疗骨性关节炎的多靶点作用  

Research on Multi-target Effect of Duhuo Jisheng Decoction in Treatment of Osteoarthritis from View of Chemical Space

作　　者：郑春松[1] 叶蕻芝[1] 许惠凤 吴广文 李西海 刘献祥[1] 

机构地区：[1]福建中医药大学中西医结合研究院,福建福州350108 [2]福建省中西医结合老年性疾病重点实验室,福建福州350108

出　　处：《福建中医药大学学报》2011年第5期35-37,共3页Journal of Fujian College of Traditional Chinese Medicine

基　　金：陈可冀中西医结合发展基金(CKJ2010032)

摘　　要：目的从化学空间角度探讨独活寄生汤治疗骨性关节炎的多靶点作用。方法采用计算机处理,对独活寄生汤中的分子集和MDDR数据库中骨性关节炎靶酶抑制剂的分子集进行化学空间分析,对一些特征描述符的分布进行描述,用主成分分析法将多维化学空间映射到二维空间上以得到更直观的图像。结果来源于独活寄生汤和MDDR数据库中骨性关节炎靶酶抑制剂的分子集存在绝大部分相同的化学空间,且前者拥有更大的附加区域,显示出多样性。结论通过化学空间方法直观地揭示了独活寄生汤存在的多靶点效应。Objective To investigate the multi-target effect of Duhuo Jisheng decoction（DHJSD） in treatment of osteoarthritis from the view of chemical space.Methods Computation methods were performed to analyze the chemical space of molecular sets of DHJSD and inhibitors related to osteoarthritis target enzymes from MDDR database.The distributions of some descriptors were described and multi-dimensional chemical space was mapped into two-dimensional space to get more visual images by principal component analysis.Results The molecular set of DHJSD had larger additional region and showed good diversity,and most of them had the same chemical space with that of inhibitors related to osteoarthritis target enzymes from MDDR database.Conclusion The multi-target effect of DHJSD intuitively could be revealed from view of chemical space.

关 键 词：化学空间 骨性关节炎 独活寄生汤 多样性 分子描述符 

分 类 号：R274.9[医药卫生—中西医结合]