[1]郑春松,叶蕻芝,蔡亮亮,等.基于计算机模拟探讨六味地黄丸治疗骨关节炎的多成分-多靶点作用[J].中医正骨,2013,25(01):11-13.
　ZHENG Chun-song*,YE Hong-zhi,CAI Liang-liang,et al.Discussion on the multi-component and multi-target effect of LIUWEI DIHUANG pill in the treatment of osteoarthritis on the basis of computer simulation[J].The Journal of Traditional Chinese Orthopedics and Traumatology,2013,25(01):11-13.
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基于计算机模拟探讨六味地黄丸治疗骨关节炎的多成分-多靶点作用()
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《中医正骨》[ISSN:1001-6015/CN:41-1162/R]

卷:
第25卷
期数:
2013年01期
页码:
11-13
栏目:
基础研究
出版日期:
2013-01-20

文章信息/Info

Title:
Discussion on the multi-component and multi-target effect of LIUWEI DIHUANG pill in the treatment of osteoarthritis on the basis of computer simulation
作者:
郑春松; 叶蕻芝; 蔡亮亮; 陈加守; 魏磊生; 刘献祥
福建中医药大学中西医结合研究院,福建 福州 350108
Author(s):
ZHENG Chun-song*; YE Hong-zhi; CAI Liang-liang; CHEN Jia-shou; WEI Lei-sheng; LIU Xian-xiang.
*Academy of Integrated Traditional Chinese Medicine with Western Medicine of Fujian University of Traditional Chinese Medicine,Fuzhou 350122,Fujian,China
关键词:
六味地黄汤 骨关节炎 计算机模拟 多成分-多靶点
Keywords:
LIUWEI DIHUANG Decoction;  Osteoarthritis;  Computer simulation;  Multi-component and multi-target
摘要:
目的:探讨六味地黄丸治疗骨关节炎的多成分-多靶点作用。方法:以六味地黄丸所含的183个化合物和与骨关节炎相关的13个靶点蛋白质为研究对象,利用描述符计算、主成分分析、分子对接等计算机模拟方法,分析六味地黄丸所含化合物的物理化学性质及其作用的靶点,并据此构建六味地黄丸多成分-多靶点作用网络。结果:六味地黄丸所含化合物具有多样的物理化学性质,这些化合物与治疗骨关节炎药物分子、类药分子具有相似的化学空间。六味地黄丸多成分-多靶点网络模型中每个化合物的平均靶点数为2.24,平均每个靶点与5个化合物相关联。结论:六味地黄丸治疗骨关节炎具有多成分、多靶点作用的特点,可能在治疗骨关节炎方面具有良好的应用前景。
Abstract:
Objective:To explore the multi-component and multi-target effect of LIUWEI DIHUANG pill in the treatment of osteoarthritis.Methods:One hundred and eighty-three compounds contained in the LIUWEI DIHUANG pill and 13 target proteins related to osteoarthritis were taken as research objects to analyze the phy-chemical property and targets of compounds contained in the LIUWEI DIHUANG pill through such computer simulation methods as descriptor calculation,principal component analysis and molecular docking,and the networks of multi-component and multi-target effects of LIUWEI DIHUANG pill were established.Results:The components contained in LIUWEI DIHUANG pill had various phy-chemical property,and these components were similar to drug molecules or drug-like molecules for the treatment of osteoarthritis in the chemical space.The average number of targets was 2.24 in each compound contained in the multi-component and multi-target network model of LIUWEI DIHUANG pill,and every target was related to 5 compounds on average.Conclusion:LIUWEI DIHUANG pill has multi-component and multi-target features in the treatment of osteoarthritis,and it will probably have good application prospect in osteoarthritis treatment.

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备注/Memo

备注/Memo:
基金项目:国家自然科学基金(81202713),陈可冀中西医结合发展基金(CKJ2010032),福建省自然科学基金(2010J01196)
通讯作者:刘献祥 E-mail:liuxianxiang@163.com
更新日期/Last Update: 2013-01-20