[1]郑春松,范展彪,叶蕻芝,等.计算机模拟研究荣筋拈痛方治疗骨关节炎的药效物质基础、作用靶点及作用特点[J].中医正骨,2017,29(10):20-24.
　ZHENG Chunsong,FAN Zhanbiao,YE Hongzhi,et al.A computer simulation study on pharmacodynamic material basis,action targets and characteristics of Rongjin Niantong Fang(荣筋拈痛方)in treatment of osteoarthritis[J].The Journal of Traditional Chinese Orthopedics and Traumatology,2017,29(10):20-24.
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计算机模拟研究荣筋拈痛方治疗骨关节炎的药效物质基础、作用靶点及作用特点()
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《中医正骨》[ISSN:1001-6015/CN:41-1162/R]

卷:
第29卷
期数:
2017年10期
页码:
20-24
栏目:
基础研究
出版日期:
2017-10-20

文章信息/Info

Title:
A computer simulation study on pharmacodynamic material basis,action targets and characteristics of Rongjin Niantong Fang(荣筋拈痛方)in treatment of osteoarthritis
作者:
郑春松1; 范展彪1; 叶蕻芝1; 付长龙2; 叶锦霞2; 吴广文2; 刘献祥1
1.福建中医药大学,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
Author(s):
ZHENG Chunsong1; FAN Zhanbiao1; YE Hongzhi1; FU Changlong2; YE Jinxia2; WU Guangwen2; LIU Xianxiang1
1.Fujian University of Traditional Chinese Medicine,Fuzhou 350122,Fujian,China 2.Fujian Key Laboratory of Integrated Medicine on Geriatrics,Fuzhou 350122,Fujian,China
关键词:
骨关节炎;  荣筋拈痛方;  计算机模拟
Keywords:
Key words osteoarthritis;  Rongjin Niantong Fang;  computer simulation
摘要:
目的:从分子水平探讨荣筋拈痛方治疗骨关节炎(osteoarthritis,OA)的药效物质基础、作用靶点及作用特点。方法:通过检索北京大学中草药有效成分三维结构数据库、中药原植物化学成分手册和相关文献,共检索出荣筋拈痛方中有效化合物411个,在Discovery studio模拟平台上建立荣筋拈痛方化合物分子数据集。通过检索TTD数据库和相关文献,确定基质金属蛋白酶(matrix metalloproteinase,MMP)-1、MMP-3、诱导型一氧化氮合酶(inducible nitric oxide synthase,iNOS)、5脂加氧酶(5 lipoxygenase,5-LOX)、转化生长因子β1(transforming growth factor-β1,TGF-β1)、白细胞介素1β(interleukin 1β,IL-1β)和肿瘤坏死因子α(tumor necrosis factor-α,TNF-α)为荣筋拈痛方治疗OA的靶点,从RCSB蛋白数据库下载其蛋白质晶体结构,在Discovery studio模拟平台上建立其蛋白分子数据集。通过分子对接和生物网络技术,构建荣筋拈痛方化合物-OA靶点作用网络,研究荣筋拈痛方治疗OA的药效物质基础、作用靶点及作用特点。结果:建立的荣筋拈痛方化合物-OA靶点作用网络中共有159个节点,包括7个OA靶蛋白节点和152个荣筋拈痛方化合物节点; 7个OA靶蛋白节点中,MMP-1节点可以与90个化合物节点连接、MMP-3节点可以与18个化合物节点连接、iNOS节点可以与43个化合物节点连接、5-LOX节点可以与16个化合物节点连接、TGF-β1节点可以与40个化合物节点连接、IL-1β节点可以与109个化合物节点连接、TNF-α节点可以与53个化合物节点连接; 152个荣筋拈痛方化合物节点中,约76.16%的化合物的作用靶点数量≤3个、11.26%的化合物的作用靶点数量≥5个。荣筋拈痛方的活性成分主要为苷类和黄酮类。荣筋拈痛方化合物-OA靶点的作用关系曲线遵循幂函数p(k)=k-1.79411规律。结论:荣筋拈痛方治疗OA的药效物质基础为苷类和黄酮类,主要作用靶点为IL-1β、TNF-α和MMP-1,在缓解疼痛及延缓软骨退变方面具有广谱的作用特点。
Abstract:
ABSTRACT Objective:To explore the pharmacodynamic material basis,action targets and characteristics of Rongjin Niantong Fang(荣筋拈痛方,RJNTF)in the treatment of osteoarthritis(OA)at molecular level.Methods:Four hundred and eleven effective chemical compounds were searched out from RJNTF by searching Peking University database of three-dimensional structure of Chinese herbal effective components,Encyclopedia of Traditional Chinese medicines:Molecular Structures,Pharmacological Activities,Natural Sources and Applications and related literatures to build the RJNTF chemical compound molecular dataset on the Discovery studio simulation platform.Matrix metalloproteinase(MMP)-1,MMP-3,inducible nitric oxide synthase(iNOS),5 lipoxygenase(5-LOX),transforming growth factor-β1(TGF-β1),interleukin 1β(IL-1β)and tumor necrosis factor-α(TNF-α)were identified as the targets of RJNTF for treatment of OA through retrieving TTD database and related literatures,and their protein crystal structures were downloaded from RCSB protein database and the molecular dataset of protein were built on the Discovery studio simulation platform.The network of interaction between chemical----------------------------------------------- compounds of RJNTF and targets of OA was built by using molecular docking and bio-network technology,and the pharmacodynamic material basis,action targets and characteristics of RJNTF for treatment of OA were studied.Results:The network of interaction between chemical compounds of RJNTF and targets of OA consisted of 159 nodes in total,included 7 OA target protein nodes and 152 RJNTF chemical compound nodes.Seven OA target protein nodes consisted of MMP-1,MMP-3,iNOS,5-LOX,TGF-β1,IL-1β and TNF-α nods,which could be connected to 90,18,43,16,40,109 and 53 chemical compound nodes respectively.The number of action targets of about 76.16% and 11.26% of the 152 chemical compound nodes of RJNTF were ≤3 and ≥5 respectively.The main active ingredients of RJNTF were glycosides and flavonoids.The curve of interaction between RJNTF chemical compounds and OA targets followed the power function p(k)=k-1.79411.Conclusion:The pharmacodynamic material basis of RJNTF were glycosides and flavonoids in the treatment of OA,and its main action targets were IL-1β,TNF-α and MMP-1,and it is characterized with broad effect in alleviating pain and delaying cartilage degeneration.

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备注/Memo

备注/Memo:
基金项目:福建省高等学校新世纪优秀人才支持计划资助项目(闽教科[2017]52号); 陈可冀中西医结合发展基金项目(CKJ2017002) 通讯作者:刘献祥 E-mail:liuxianxiang@163.com
更新日期/Last Update: 2018-03-10