海桐皮汤治疗骨性关节炎的化学空间及多靶点效应分析

中国临床药理学与治疗学 ›› 2009, Vol. 14 ›› Issue (1): 67-71.

海桐皮汤治疗骨性关节炎的化学空间及多靶点效应分析

郑春松^1,2, 叶蕻芝^1,2, 刘献祥¹, 徐筱杰³

¹福建中西医结合研究院, 福州 350108, 福建;
²福建省高校中西医结合基础重点实验室, 福州 350108, 福建;
³北京大学化学与分子工程学院, 北京 100871

收稿日期:2008-10-08 修回日期:2008-11-10 出版日期:2009-01-26 发布日期:2020-10-27
作者简介:郑春松, 男, 在读硕士, 研究实习员, 主要从事中药有效成分方面研究。Tel:013559458067 E-mail:fu11zhou11 @163.com
基金资助:
国家自然科学基金项目(30672701); 陈可冀中西医结合发展基金(2008J1004-27); 福建省科技厅重点课题(2006Y0016)

Chemical space and multitarget effects analyses in treating osteoarthritis of Haitongpi tang

ZHENG Chun-song^1,2, YE Hong-zhi^1,2, LIU Xian-xiang¹, XU Xiao-jie³

¹Fujian Academy of Integrative Medicine, FUTCM, Fuzhou 350108, Fujian, China;
²StateKey Laboratory of Basics of Integrative Medicine, Fujian Province University, Fuzhou 350108, Fujian, China;
³College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China

Received:2008-10-08 Revised:2008-11-10 Online:2009-01-26 Published:2020-10-27

摘要/Abstract

摘要： 目的: 从化学空间角度探讨海桐皮汤治疗骨性关节炎的多靶点作用。方法: 运用计算机方法对海桐皮汤中分子组成的数据库及药物分子类药分子数据库进行化学空间分析, 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: 海桐皮汤中分子有良好的多样性, 既有类药性质, 也是天然产物化合物的一个特殊的子集。结论: 本方法直观地揭示了复方海桐皮汤的多靶点效应, 对于解释复方的协同效应有重要意义。

关键词: 海桐皮汤, 多样性, 化学空间, 分子描述符, 协同

Abstract: AIM: To study the multitarget effects of Chinese medicine Haitongpi tang on treating osteoarthritis from the view of chemical space.METHODS: Computation methods were performed to analyze chemical space of effective components of Haitongpi tang and drug drug-like databases.Some descriptor distributions were described and principal component analysis(PCA) were performed to map these multiple descriptor values into a 2D ppace.RESULTS: The effective components of Haitongpi tang had good diversity,which had druglike properties and composited a special subset of natural product compounds.CONCLUSION: The methods reveal directly the multitarget effects of Haitongpi tang on treating osteoarthritis,which is of great importance to find clues of potential synergism in Chinese medicine.

Key words: Haitongpi tang, diversity, chemical space, molecuar descripor, synergism

中图分类号:

R962

郑春松, 叶蕻芝, 刘献祥, 徐筱杰. 海桐皮汤治疗骨性关节炎的化学空间及多靶点效应分析[J]. 中国临床药理学与治疗学, 2009, 14(1): 67-71.

ZHENG Chun-song, YE Hong-zhi, LIU Xian-xiang, XU Xiao-jie. Chemical space and multitarget effects analyses in treating osteoarthritis of Haitongpi tang[J]. Chinese Journal of Clinical Pharmacology and Therapeutics, 2009, 14(1): 67-71.

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