分子对接法对补肾壮筋汤治疗骨性关节炎有效成分群的研究  

Study on the active components groups of BUSHENZHUANGJIN decoction for osteoarthritis by molecular docking method

作　　者：郑春松[1] 叶蕻芝[1] 李西海 许惠凤 吴广文 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350108 [2]福建省中西医结合老年性疾病重点实验室,福建福州350108

出　　处：《中医正骨》2012年第1期8-10,共3页The Journal of Traditional Chinese Orthopedics and Traumatology

基　　金：陈可冀中西医结合发展基金课题(CKJ2010032)

摘　　要：目的:寻找补肾壮筋汤的有效成分群,探讨补肾壮筋汤治疗骨性关节炎的作用机制,为其临床治疗骨性关节炎及中药的现代开发提供依据。方法:以补肾壮筋汤的药物成分为研究对象,从中药原植物化学成分手册和北京大学中草药数据库中收集该方所含化合物,共收集到250个分子式。选择白细胞介素-lβ、肿瘤坏死因子-α、环氧化酶-2和诱导型一氧化氮合酶为靶点,应用Discovery Studio 2.0软件进行分子对接计算,以DOCKSCORE参数值为评价指标,观察补肾壮筋汤的药物成分与靶点蛋白的匹配程度。结果:补肾壮筋汤中有25种化合物,每种能同时对2或3种靶点有抑制效应;还有10种化合物,每种仅对1种靶点有抑制效应。结论:补肾壮筋汤治疗骨性关节炎的药效物质基础是有效成分群,补肾壮筋汤治疗骨性关节炎具有多靶点效应。Objective：To find out the active components of BUSHENZHUANGJIN decoction and explore its mechanism of action on osteoarthritis for the purpose of treatments of osteoarthritis in clinical and modern development of traditional Chinese medicine.Methods：The compounds contained in BUSHENZHUANGJIN decoction were chosen as objects of study.The molecular formulas of these compounds were collected from Traditional Chinese medicines： molecular structures,natural sources,and applications and Chinese Herbal Medicine Database of Beijing University.Two hundred and fifty molecular formulas were collected totally.Interleukin-1β（IL-1β）,tumor necrosis factor-α（TNF-α）,cyclooxygenase-2（COX-2）and inducible nitric oxide synthase（iNOS）were chosen as targets.Molecular docking was processed using Discovery Studio 2.0 software.The level of matching between the ingredients of BUSHENZHUANGJIN decoction and target protein was observed according to DOCKSCORE as evaluation indicators.Results：Every one of 25 kinds of chemical compound contained in BUSHENZHUANGJIN decoction could produce depressive effect on 2 or 3 kinds of target protein at the same time,and every one of 10 kinds of chemical compound contained in BUSHENZHUANGJIN decoction could produce depressive effect on one kind of target protein.Conclusion：In the treatment of osteoarthritis,the pharmacodyamic material basis of BUSHENZHUANGJIN decoction is the active components groups,and BUSHENZHUANGJIN decoction has multi-target effect.

关 键 词：骨关节炎 中草药 中药药理学 药理作用分子作用机制 补肾壮筋汤 

分 类 号：R285[医药卫生—中药学]