基于计算机模拟乌头汤治疗疼痛的药效物质基础与分子作用机制  

Study on Pharmacodynamic Material Basis and Molecular Mechanism of Wutou Tang in Pain Relief Based on Computer Simulation

作　　者：郑春松[1,2] 林洁[1] 付长龙[1] 叶锦霞 徐筱杰[3] 叶蕻芝[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：《康复学报》2016年第1期33-37,共5页Rehabilitation Medicine

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

摘　　要：目的:探讨乌头汤治疗疼痛的药效物质基础与分子作用机制。方法:借助Discovery Studio模拟平台,构建乌头汤分子数据集,比较其与Drug Bank数据库中抗炎镇痛药物分子的化学空间,在此基础上采用基于分子对接的网络药理学方法,构建乌头汤中化合物-靶点作用网络,探讨其与治疗疼痛靶点的相互作用。结果:乌头汤中分子与药物分子在化学空间上具有良好的重叠性,其主要药效物质基础为生物碱、黄酮类、皂苷类化合物,可作用于诱导型一氧化氮合酶、p38、c-Jun氨基末端激酶1、肿瘤坏死因子-α、磷酸二酯酶4A和Kappa阿片受体。结论:乌头汤可作用于p38 MAPK、JNK等信号通路,抑制NO释放,减弱机械痛敏,阻止痛觉冲动的传导和传递等途径,起到多成分、多靶点、多途径治疗疼痛的效果。Objective：To explore pharmacodynamic material basis and molecular mechanism of Wutou Tang in pain relief.Methods：Based on the simulation platform of Discovery Studio,the molecular set of Wutou Tang was built and compared with drug set of anti-inflammatory and analgesic actions from Drug Bank database in chemical space. After that,network pharmacology based on molecular docking was used to explore the interactions of Wutou Tang and targets related to pain. Results：The molecular sets of Wutou Tang and drugs had better overlaps in chemical space. The main pharmacodynamic material basis of Wutou Tang contains alkaloids,flavonoids,saponins. They could act on six targets including inducible nitric oxide synthase（i NOS）,p38,C-Jun N-terminal Kinase 1（JNK-1）,tumor necrosis factor-α（TNF-α）,phosphodiesterase 4A（PDE-4A） and Kappa-type opioid receptor. Conclusion：Wutou Tang can mainly act on p38 MAPK and JNK signaling pathways,and has multiple analgesic actions including the inhibition of NO release,the reduction of mechanical hyperalgesia,and the prevention of algesia impulsion conduction and transmission,etc. It has an effect of multi-ingredients,multi-targets and multi-pathways.

关 键 词：乌头汤 抗炎 镇痛 网络药理学 化学空间 分子对接 

分 类 号：R285[医药卫生—中药学]