两种治法方药治疗骨性关节炎的计算机模拟比较研究  

Comparative Research on Computer Simulation of Two Different Therapeutic Principles and Formulae for Osteoarthritis

作　　者：郑春松[1] 徐筱杰[1,2] 叶蕻芝[1] 李会婷[3] 刘献祥[1] 

机构地区：[1]福建中医药大学中西医结合研究院骨病研究所福州350122 [2]北京大学化学与分子工程学院计算机模拟实验室北京100871 [3]福建中医药大学中西医结合研究院老年性疾病重点实验室福州350122

出　　处：《中国中西医结合杂志》2014年第4期480-485,共6页Chinese Journal of Integrated Traditional and Western Medicine

基　　金：国家自然科学青年科学基金资助项目(No.81202713);陈可冀中西医结合发展基金资助项目(No.CKJ2010032);福建省自然科学基金资助项目(No.2010J01196)

摘　　要：目的从分子层面比较补肾法和活血法方药治疗骨性关节炎(osteoarthritis,OA)的作用。方法利用化学空间、分子对接、生物网络等计算机模拟方法,分析补肾法和活血法方药化学成分的物理化学性质及其与靶点作用的网络特征。结果补肾法和活血法方药的化学成分在化学空间中都分布离散,有较大的重叠区域;所建的网络模型中,补肾法和活血法方药的网络作用特征分布也存在部分的相似之处,其网络中每个化合物的平均靶点数分别为1.86和2.11,平均每个靶点分别与4.46和3.93个化合物相关联,反映其多成分—多靶点作用。结论计算机模拟直观地展示了补肾法和活血法方药及其在治疗OA上的异同点,从分子层面上揭示了两种方药配伍使用具有更广谱的靶作用和潜在的协同作用。Objective To compare the effect of reinforcing Shen method （RSM） and activating blood method （ABM） in treating osteoarthritis （OA） at the molecular level. Methods The physical and chemical characteristics of components from respective recipes of RSM and ABM, and network features of component-target interaction network were analyzed by computer simulation methods including chemical space, molecular docking, and biological network, etc. Results The chemical components of RSM and ABM were scarcely scattered with larger overlapping. Among established networks, the distribution of network features was partially similar in RSM and ABM. The average target number correlated with each component was 1.86 in RSM and 2.11 in ABM respectively. Each average target number was respectively correlated with 4.46 compounds and 3.93 compounds, reflecting multi-component and multitarget actions. Conclusion Computer simulation could intuitively trace out similarities and differences of two different methods and their interaction with targets, which revealed that the compatibility of RSM and ABM could have broader protein targets and potential synergism at the molecular level.

关 键 词：补肾法 活血法 骨性关节炎 计算机模拟 中草药 

分 类 号：R259[医药卫生—中西医结合]