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[1]鄭春松,葉蕻芝,李西海,等.透骨消痛膠囊中補(bǔ)腎柔肝藥和活血祛風(fēng)藥治療 骨關(guān)節(jié)炎作用方式的計算機(jī)模擬比較[J].中醫(yī)正骨,2015,27(07):6-10.
 ZHENG Chunsong,YE Hongzhi,LI Xihai,et al.Comparison of the mode of action of Bushen Rougan(補(bǔ)腎柔肝)drugs versus Huoxue Qufeng(活血祛風(fēng))drugs contained in Tougu Xiaotong Jiaonang(透骨消痛膠囊)for the treatment of osteoarthritis:A computer simulation study[J].The Journal of Traditional Chinese Orthopedics and Traumatology,2015,27(07):6-10.
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透骨消痛膠囊中補(bǔ)腎柔肝藥和活血祛風(fēng)藥治療 骨關(guān)節(jié)炎作用方式的計算機(jī)模擬比較()
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《中醫(yī)正骨》[ISSN:1001-6015/CN:41-1162/R]

卷:
第27卷
期數(shù):
2015年07期
頁碼:
6-10
欄目:
膝骨關(guān)節(jié)炎
出版日期:
2015-07-31

文章信息/Info

Title:
Comparison of the mode of action of Bushen Rougan(補(bǔ)腎柔肝)drugs versus Huoxue Qufeng(活血祛風(fēng))drugs contained in Tougu Xiaotong Jiaonang(透骨消痛膠囊)for the treatment of osteoarthritis:A computer simulation study
作者:
鄭春松1葉蕻芝1李西海1葉錦霞2吳廣文1徐筱杰3劉獻(xiàn)祥1
1.福建中醫(yī)藥大學(xué)中西醫(yī)結(jié)合研究院,福建 福州 350122;
2.福建省中西醫(yī)結(jié)合老年性疾病重點(diǎn)實驗室,福建 福州 350122;
3.北京大學(xué)化學(xué)與分子工程學(xué)院,北京 100871
Author(s):
ZHENG Chunsong1YE Hongzhi1LI Xihai1YE Jinxia2WU Guangwen1XU Xiaojie3LIU Xianxiang1
1.Academy of Integrative Medicine affiliated to Fujian University of Traditional Chinese Medicine,Fuzhou 350122,Fujian,China
2.Key laboratory of Integrated Traditional Chinese Medicine with Western Medicine of senile diseases,Fuzhou 350122,Fujian,China
3.College of Chemistry and Molecular Engineering,Peking University,Beijing 100871,China
關(guān)鍵詞:
骨關(guān)節(jié)炎 透骨消痛膠囊 計算機(jī)模擬 補(bǔ)腎柔肝 活血祛風(fēng)
Keywords:
osteoarthritis Tougu Xiaotong Jiaonang computer simulation Bushen Rougan Huoxue Qufeng
摘要:
從分子層面比較透骨消痛膠囊中補(bǔ)腎柔肝藥和活血祛風(fēng)藥治療骨關(guān)節(jié)炎(osteoarthritis,OA)的作用方式。方法:分別以透骨消痛膠囊中的補(bǔ)腎柔肝藥和活血祛風(fēng)藥所含化合物及OA靶點(diǎn)蛋白質(zhì)作為研究對象,利用描述符計算、分子對接、生物網(wǎng)絡(luò)等計算機(jī)模擬方法,分析二者的化合物化學(xué)空間特征及中藥-化合物-靶點(diǎn)網(wǎng)絡(luò)特征。結(jié)果:補(bǔ)腎柔肝藥和活血祛風(fēng)藥的化學(xué)成分在化學(xué)空間中有較大的重疊區(qū)域,但前者分布更廣; 在中藥-化合物-靶點(diǎn)網(wǎng)絡(luò)中,補(bǔ)腎柔肝藥和活血祛風(fēng)藥的作用網(wǎng)絡(luò)特征分布僅存在部分相似之處,其網(wǎng)絡(luò)中每個化合物的平均作用靶點(diǎn)數(shù)分別為4.3和1.9,平均每個靶點(diǎn)分別與2.7個和1.5個化合物相關(guān)聯(lián)。結(jié)論:在治療OA時,透骨消痛膠囊中補(bǔ)腎柔肝藥主要是通過混雜藥物的作用方式起作用,而活血祛風(fēng)藥主要是通過組合藥物的作用方式起作用。
Abstract:
Objective:To compare the mode of action of Bushen Rougan(補(bǔ)腎柔肝,BSRG)drugs versus Huoxue Qufeng(活血祛風(fēng),HXQF)drugs contained in Tougu Xiaotong Jiaonang(透骨消痛膠囊,TGXTJN)for the treatment of osteoarthritis(OA)at the molecular level.Methods:The compounds separated from BSRG drugs and HXQF drugs contained in TGXTJN and OA target proteins were taken as research objects.The chemical spatial features of the compounds and the features of Traditional Chinese drug(TCD)-compound-target network were analyzed through such computer simulation methods as descriptor calculation,molecular docking and biological networks.Results:The chemical composition of BSRG drugs and that of HXQF drugs had large overlap region in the chemical space,but the former was more widely distributed.BSRG drugs and HXQF drugs had partly similar features in the TCD-compound-target network.The average number of targets was 4.3 and 1.9 respectively for each compound in the network model,and each target was related to 2.7 and 1.5 compounds respectively on average.Conclusion:BSRG drugs contained in TGXTJN works mainly by means of mixture of drugs,while HXQF drugs contained in TGXTJN works mainly by means of combination of drugs in the treatment of OA.

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備注/Memo

備注/Memo:
2015-06-02收稿 2015-06-12修回
基金項目:國家自然科學(xué)基金項目(81202713); 陳可冀中西醫(yī)結(jié)合發(fā)展基金資助項目(CKJ2015010)
通訊作者:劉獻(xiàn)祥 E-mail:[email protected]
更新日期/Last Update: 2015-07-30