透骨消痛胶囊中补肾柔肝药和活血祛风药治疗骨关节炎作用方式的计算机模拟比较  

Comparison of the mode of action of Bushen Rougan( 补肾柔肝) drugs versus Huoxue Qufeng( 活血祛风)drugs contained in Tougu Xiaotong Jiaonang( 透骨消痛胶囊) for the treatment of osteoarthritis: A computer simulation study

作　　者：郑春松[1] 叶蕻芝[1] 李西海[1] 叶锦霞 吴广文[1] 徐筱杰[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,福建福州350122 [2]福建省中西医结合老年性疾病重点实验室,福建福州350122 [3]北京大学化学与分子工程学院,北京100871

出　　处：《中医正骨》2015年第7期6-10,共5页The Journal of Traditional Chinese Orthopedics and Traumatology

基　　金：国家自然科学基金项目(81202713);陈可冀中西医结合发展基金资助项目(CKJ2015010)

摘　　要：目的:从分子层面比较透骨消痛胶囊中补肾柔肝药和活血祛风药治疗骨关节炎(osteoarthritis,OA)的作用方式。方法:分别以透骨消痛胶囊中的补肾柔肝药和活血祛风药所含化合物及OA靶点蛋白质作为研究对象,利用描述符计算、分子对接、生物网络等计算机模拟方法,分析二者的化合物化学空间特征及中药-化合物-靶点网络特征。结果:补肾柔肝药和活血祛风药的化学成分在化学空间中有较大的重叠区域,但前者分布更广;在中药-化合物-靶点网络中,补肾柔肝药和活血祛风药的作用网络特征分布仅存在部分相似之处,其网络中每个化合物的平均作用靶点数分别为4.3和1.9,平均每个靶点分别与2.7个和1.5个化合物相关联。结论:在治疗OA时,透骨消痛胶囊中补肾柔肝药主要是通过混杂药物的作用方式起作用,而活血祛风药主要是通过组合药物的作用方式起作用。Objective：To compare the mode of action of Bushen Rougan（补肾柔肝,BSRG）drugs versus Huoxue Qufeng（活血祛风, HXQF）drugs contained in Tougu Xiaotong Jiaonang（透骨消痛胶囊,TGXTJN）for the treatment of osteoarthritis（OA）at the molecular lev-el.Methods：The compounds separated from BSRG drugs and HXQF drugs contained in TGXTJN and OA target proteins were taken as re-search objects.The chemical spatial features of the compounds and the features of Traditional Chinese drug（TCD）-compound -target net-work were analyzed through such computer simulation methods as descriptor calculation,molecular docking and biological networks.Re-sults：The chemical composition of BSRG drugs and that of HXQF drugs had large overlap region in the chemical space,but the former was more widely distributed.BSRG drugs and HXQF drugs had partly similar features in the TCD -compound -target network.The average number of targets was 4.3 and 1.9 respectively for each compound in the network model,and each target was related to 2.7 and 1.5 com-pounds respectively on average.Conclusion：BSRG drugs contained in TGXTJN works mainly by means of mixture of drugs,while HXQF drugs contained in TGXTJN works mainly by means of combination of drugs in the treatment of OA.

关 键 词：骨关节炎 透骨消痛胶囊 计算机模拟 补肾柔肝 活血祛风 

分 类 号：R274.9[医药卫生—中西医结合]