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[1]鄭春松,范展彪,葉蕻芝,等.計(jì)算機(jī)模擬研究榮筋拈痛方治療骨關(guān)節(jié)炎的藥效物質(zhì)基礎(chǔ)、作用靶點(diǎn)及作用特點(diǎn)[J].中醫(yī)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(榮筋拈痛方)in treatment of osteoarthritis[J].The Journal of Traditional Chinese Orthopedics and Traumatology,2017,29(10):20-24.
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計(jì)算機(jī)模擬研究榮筋拈痛方治療骨關(guān)節(jié)炎的藥效物質(zhì)基礎(chǔ)、作用靶點(diǎn)及作用特點(diǎn)()
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《中醫(yī)正骨》[ISSN:1001-6015/CN:41-1162/R]

卷:
第29卷
期數(shù):
2017年10期
頁碼:
20-24
欄目:
基礎(chǔ)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(榮筋拈痛方)in treatment of osteoarthritis
作者:
鄭春松1; 范展彪1; 葉蕻芝1; 付長龍2; 葉錦霞2; 吳廣文2; 劉獻(xiàn)祥1
1.福建中醫(yī)藥大學(xué),福建 福州 350122; 2.福建省中西醫(yī)結(jié)合老年性疾病重點(diǎn)實(shí)驗(yàn)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
關(guān)鍵詞:
骨關(guān)節(jié)炎;  榮筋拈痛方;  計(jì)算機(jī)模擬
Keywords:
Key words osteoarthritis;  Rongjin Niantong Fang;  computer simulation
摘要:
目的:從分子水平探討榮筋拈痛方治療骨關(guān)節(jié)炎(osteoarthritis,OA)的藥效物質(zhì)基礎(chǔ)、作用靶點(diǎn)及作用特點(diǎn)。方法:通過檢索北京大學(xué)中草藥有效成分三維結(jié)構(gòu)數(shù)據(jù)庫、中藥原植物化學(xué)成分手冊和相關(guān)文獻(xiàn),共檢索出榮筋拈痛方中有效化合物411個(gè),在Discovery studio模擬平臺(tái)上建立榮筋拈痛方化合物分子數(shù)據(jù)集。通過檢索TTD數(shù)據(jù)庫和相關(guān)文獻(xiàn),確定基質(zhì)金屬蛋白酶(matrix metalloproteinase,MMP)-1、MMP-3、誘導(dǎo)型一氧化氮合酶(inducible nitric oxide synthase,iNOS)、5脂加氧酶(5 lipoxygenase,5-LOX)、轉(zhuǎn)化生長因子β1(transforming growth factor-β1,TGF-β1)、白細(xì)胞介素1β(interleukin 1β,IL-1β)和腫瘤壞死因子α(tumor necrosis factor-α,TNF-α)為榮筋拈痛方治療OA的靶點(diǎn),從RCSB蛋白數(shù)據(jù)庫下載其蛋白質(zhì)晶體結(jié)構(gòu),在Discovery studio模擬平臺(tái)上建立其蛋白分子數(shù)據(jù)集。通過分子對接和生物網(wǎng)絡(luò)技術(shù),構(gòu)建榮筋拈痛方化合物-OA靶點(diǎn)作用網(wǎng)絡(luò),研究榮筋拈痛方治療OA的藥效物質(zhì)基礎(chǔ)、作用靶點(diǎn)及作用特點(diǎn)。結(jié)果:建立的榮筋拈痛方化合物-OA靶點(diǎn)作用網(wǎng)絡(luò)中共有159個(gè)節(jié)點(diǎn),包括7個(gè)OA靶蛋白節(jié)點(diǎn)和152個(gè)榮筋拈痛方化合物節(jié)點(diǎn); 7個(gè)OA靶蛋白節(jié)點(diǎn)中,MMP-1節(jié)點(diǎn)可以與90個(gè)化合物節(jié)點(diǎn)連接、MMP-3節(jié)點(diǎn)可以與18個(gè)化合物節(jié)點(diǎn)連接、iNOS節(jié)點(diǎn)可以與43個(gè)化合物節(jié)點(diǎn)連接、5-LOX節(jié)點(diǎn)可以與16個(gè)化合物節(jié)點(diǎn)連接、TGF-β1節(jié)點(diǎn)可以與40個(gè)化合物節(jié)點(diǎn)連接、IL-1β節(jié)點(diǎn)可以與109個(gè)化合物節(jié)點(diǎn)連接、TNF-α節(jié)點(diǎn)可以與53個(gè)化合物節(jié)點(diǎn)連接; 152個(gè)榮筋拈痛方化合物節(jié)點(diǎn)中,約76.16%的化合物的作用靶點(diǎn)數(shù)量≤3個(gè)、11.26%的化合物的作用靶點(diǎn)數(shù)量≥5個(gè)。榮筋拈痛方的活性成分主要為苷類和黃酮類。榮筋拈痛方化合物-OA靶點(diǎn)的作用關(guān)系曲線遵循冪函數(shù)p(k)=k-1.79411規(guī)律。結(jié)論:榮筋拈痛方治療OA的藥效物質(zhì)基礎(chǔ)為苷類和黃酮類,主要作用靶點(diǎn)為IL-1β、TNF-α和MMP-1,在緩解疼痛及延緩軟骨退變方面具有廣譜的作用特點(diǎn)。
Abstract:
ABSTRACT Objective:To explore the pharmacodynamic material basis,action targets and characteristics of Rongjin Niantong Fang(榮筋拈痛方,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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備注/Memo

備注/Memo:
基金項(xiàng)目:福建省高等學(xué)校新世紀(jì)優(yōu)秀人才支持計(jì)劃資助項(xiàng)目(閩教科[2017]52號); 陳可冀中西醫(yī)結(jié)合發(fā)展基金項(xiàng)目(CKJ2017002) 通訊作者:劉獻(xiàn)祥 E-mail:[email protected]
更新日期/Last Update: 2018-03-10