基于计算机模拟研究治疗骨性关节炎祛风湿和活血化瘀中药的分子特征  

Study on the molecular characteristics of Qufengshi and Huoxue Huayu Chinese medicines in treating osteoarthritis based on computational simulation

作　　者：郑春松[1] 叶蕻芝[1] 李西海 许惠凤 吴广文 刘献祥[1] 徐筱杰[1,3] 

机构地区：[1]福建中医药大学中西医结合研究院,福州350122 [2]福建省中西医结合老年性疾病重点实验室,福州350122 [3]北京大学化学与分子工程学院,北京100871

出　　处：《中华中医药杂志》2012年第9期2296-2299,共4页China Journal of Traditional Chinese Medicine and Pharmacy

基　　金：国家自然科学基金(No.81072826);陈可冀中西医结合发展基金(No.CKJ2010032);福建省自然科学基金(No.2010J01196)~~

摘　　要：目的:研究治疗骨性关节炎的祛风湿和活血化瘀中药分子特征,为其配伍提供实验依据。方法:利用分子相似性、描述符计算、主成分分析等计算方法描述祛风湿和活血化瘀中药分子的特征。结果:祛风湿和活血化瘀中药的分子在结构特征和物理化学性质上存在相似之处,在化学空间上也有相同的区域。结论:祛风湿和活血化瘀中药在骨性关节炎临床上配伍使用存在潜在的协同作用,在一定程度上揭示两者配伍的合理性。Objective： To investigate the molecular characteristics of cleaning wind-dampness （Qufengshi） and activating blood circulation to dissipate blood stasis （Huoxue Huayu） Chinese medicines in treating osteoarthritis, and provide experimental evidence for their compatibility. Methods： The computational methods, including molecular similarity, molecular descriptors calculation and principal component analysis, were introduced to characterize the molecules in Qufengshi and Huoxue Huayu Chinese medicine. Results： The molecules in Qufengshi and Huoxue Huayu Chinese medicine were similar in the structural characteristics and physical and chemical properties properties. In addition, they had the same region of chemical space. Conclusion： The clue of potential synergism is obtained by the analysis of molecular characteristics. To some extent this study reveals the scientific compatibility of Qufengshi and Huoxue Huayu Chinese medicines.

关 键 词：中药 祛风湿 活血化瘀 分子特征 计算机模拟 

分 类 号：R259[医药卫生—中西医结合]