网络毒理学及其在中药毒性成分预测中的应用研究
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摘要
为了了解与掌握网络毒理学研究方法及其在中药毒性成分预测中的应用;简介网络毒理学的概念,分析了网络毒理学的研究思路,总结了相关毒性预测工具与软件,概述了毒性预测的方法与研究思路,重点综述了网络毒理学在中药肝毒性、肾毒性成分、心脏毒性成分与急性毒性成分预测中的具体应用;随着现代计算机技术的发展,网络毒理学已经广泛应用于中医药相关领域,尤其在中药毒性成分预测中,更是发挥着重要的作用;随着中医药的现代化,人们更深刻的认识了中药的毒性成分,迫切需要用现代技术方法对中药毒性进行预测与评价,为进一步认识和发展网络毒理学及其在中药毒性成分预测中的应用提供了参考依据。
In order to understand and master the research methods of network toxicology and its application in the prediction of Chinese traditional Chinese medicine toxicology. In this paper, we mainly explore the concept of network of toxicology, and analyze the network toxicology research train of thought, summarize the related toxicity prediction tools and software, the toxicity prediction method as well as the research train of thought, the key network toxicology were reviewed in application of prediction of traditional Chinese medicine liver toxicity and kidney toxicity, heart toxicity component and forecasting acute toxicity composition. With the development of modern computer technology, network toxicology has been widely used in the related fields of traditional Chinese medicine, especially in the prediction of the toxicity of traditional Chinese medicine, which plays an important role. With the modernization of traditional Chinese medicine, people are more deeply aware of the toxicity of traditional Chinese medicine, and it is urgent to predict and evaluate the toxicity of traditional Chinese medicine with modern techniques. The study of this paper provides a reference for further understanding and development of network toxicology and its application in predicting the toxicity of Chinese medicine.
In order to understand and master the research methods of network toxicology and its application in the prediction of Chinese traditional Chinese medicine toxicology. In this paper, we mainly explore the concept of network of toxicology, and analyze the network toxicology research train of thought, summarize the related toxicity prediction tools and software, the toxicity prediction method as well as the research train of thought, the key network toxicology were reviewed in application of prediction of traditional Chinese medicine liver toxicity and kidney toxicity, heart toxicity component and forecasting acute toxicity composition. With the development of modern computer technology, network toxicology has been widely used in the related fields of traditional Chinese medicine, especially in the prediction of the toxicity of traditional Chinese medicine, which plays an important role. With the modernization of traditional Chinese medicine, people are more deeply aware of the toxicity of traditional Chinese medicine, and it is urgent to predict and evaluate the toxicity of traditional Chinese medicine with modern techniques. The study of this paper provides a reference for further understanding and development of network toxicology and its application in predicting the toxicity of Chinese medicine.
引文
[1]范骁辉,赵筱萍,金烨成,等.论建立网络毒理学及中药网络毒理学研究思路[J].中国中药杂志,2011,36(21):2920-2922.
[2]Liu C X,Liu R,Fan H R,et al.Network pharmacology bridges traditional application and modern development of traditional Chinese medicine[J].Chin Herb Med,2015,7(1):3-17.
[3]Liu C X,Fan H R,Li Y Z,et al.Research advances on hepatotoxicity of herbal medicines in China[J].Biomed Res Int,2016,2016(18):1-14.
[4]Li S,Zhang B.Traditional Chinese medicine network pharmacology:theory,methodology and application[J].Chin J Nat Med,2013,11(2):110-120.
[5]汤佩佩,白明,苗明三.中医药研究与网络药理学[J].中医学报,2012,27(9):1112-1115.
[6]朱永亮,叶祖光.计算毒理学与中药毒性预测的研究进展[J].中国新药杂志,2011,20(24):2424-2429.
[7]关宏炜,徐丽君,董慧.反向分子对接技术在中药作用靶点预测、有效成分筛选及作用机制探索中的应用[J/OL].中国中药杂志,2017,42(23):4537-4541.
[8]Pelkonen O,Xu Q,Fan T P.Why is research on herbal medicinal products important and how can we improve its quality[J].J Tradit Complement Med,2014,4(1):1-7.
[9]Xing Z,Hui R F,Ya Z L,et al.Development and application of network toxicology in safety research of Chinese materia medica[J].Chin Herb Med,2015,7(1):27-38.
[10]Wu X M,Wu C F.Network pharmacology:a new approach to unveiling Traditional Chinese Medicine[J].Chin J Nat Med,2015,13(1):1-2.
[11]李泮霖,苏薇薇.网络药理学在中药研究中的最新应用进展[J].中草药,2016,47(16):2938-2942.
[12]Zhao R L,He Y M.Network pharmacology analysis of the anti-cancer pharmacological mechanisms of Ganoderma lucidum extract with experimental support using Hepa1-6-bearing C57 BL/6 mice[J].J Ethnopharmacol,2018,210(41):287-295.
[13]Tang Hsin-Chieh,Huang Hung-Jin,Lee C Ch,et al.Network pharmacology-based approach of novel traditional Chinese medicine formula for treatment of acute skin inflammation in silico[J].Comput Biol Chem,2017,71(13):70-81.
[14]Schyman P,Liu R,Desai V,et al.v NN Web Server for ADMET Predictions[J].Front Pharmacol,2017,8(4):889-903.
[15]史少泽,王旗.两毒性预测软件应用于中药成分毒性预测的验证分析[J].中国新药杂志,2016,25(23):2647-2652.
[16]Youns M,Hoheisel J D,Efferth T.Toxicogenomics for the prediction of toxicity related to herbs from traditional Chinese medicine[J].Planta Med,2010,76(17):2019-2025.
[17]TOXNET Databases,U.S.National Library of Medicine[EB/OL].https://toxnet.nlm.nih.gov/
[18]Hassani S,Momtaz S,Vakhshiteh F,et al.Biosensors and their applications in detection of organophosphorus pesticides in the environment[J].Arch Toxicol,2017,91(1):109-130.
[19]Chen Y Z,Ung C Y.Computer automated prediction of potential therapeutic and toxicity protein targets of bioactive compounds from Chinese medicinal plants[J].Am J Chin Med,2002,30(1):139-154.
[20]黄剑平.药物毒性预测方法研究[D].杭州:浙江大学,2014.
[21]俞超芹.中药毒性的再认识[J].中西医结合学报,2003,1(4):252-254.
[22]严妍,吴娟,焦月华,等.毒性中药复方临床安全性再评价的思考[J].中国新药杂志,2017,26(15):1762-1766.
[23]Cheng H M,Li C C,Chen C Y,et al.Application of bioactivity database of Chinese herbal medicine on the therapeutic prediction,drug development,and safety evaluation[J].J Ethnopharmacol,2010,132(2):429-437.
[24]Li Y,Ju L,Hou Z,et al.Screening,verification,and optimization of biomarkers for early prediction of cardiotoxicity based on metabolomics[J].J.Proteome Res,2015,14(6):2437-2445.
[25]宋捷,钟荣玲,夏智,等.中药肝毒性研究方法技术的新进展及其应用[J].中国中药杂志,2017,42(1):41-48.
[26]Xing L,Wu L,Liu Y,et al.LTMap:a web server for assessing the potential liver toxicity by genome-wide transcriptional expression data[J].J Appl Toxicol,2014,34(7):805-809.
[27]Wang T,Guo R,Zhou G,et al.Traditional uses,botany,phytochemistry,pharmacology and toxicology of Panax notoginseng(Burk.)F.H.Chen:A review[J].J Ethnopharmacol,2016,188(21):234-258.
[28]张景芳,蒋芦荻,张燕玲.支持向量机在中药肾毒性研究中的应用[J].中国中药杂志,2015,40(6):1134-1138.
[29]王新洲,朱永亮,金若敏,等.基于数学模型的药物成分肾毒性预测[J].中国新药杂志,2014,23(13):1565-1578.
[30]邱宣,周晓冰,李波.体外模型在药源性肾毒性评价中的研究进展[J].中国新药杂志,2017,26(15):1792-1796.
[31]杜海燕,戴路,谢海琴,等.药物肾毒性生物标志物研究进展[J].中国医院用药评价与分析,2017,17(6):721-724.
[32]李雅秋,王旗.构建用于预测中药化学成分心脏毒性的定量构效关系模型[J].北京大学学报(医学版),2017,49(3):551-556.
[33]Strigun A,Wahrheit J,Beckers S,et al.Metabolic profiling using HPLC allows classification of drugs according to their mechanisms of action in HL-1cardiomyocytes[J].Toxicol Appl Pharmacol,2011,252(2):183-191.
[34]雷蕾,王新洲,张黎,等.中药化学成分对大鼠心脏毒性的QSAR研究[J].世界科学技术-中医药现代化,2015,17(9):1833-1837.
[35]Lu F,Gu Q,Wu R,et al.A structure-similarity-based software for the cardiovascular toxicity prediction of traditional Chinese medicine[J].Bioinformation,2012,8(2):110-113.
[36]Zhang D K,Li R S,Han X,et al.Toxic constituents index:A toxicity-calibrated quantitative evaluation approach for the precise toxicity prediction of the hypertoxic phytomedicine-aconite[J].Front Pharmacol,2016,7(10):164-176.
[37]Dong H,Yan G L,Han Y,et al.UPLC-Q-TOF/MS-based metabolomic studies on the toxicity mechanisms of traditional Chinese medicine Chuanwu and the detoxification mechanisms of Gancao,Baishao,and Ganjiang[J].Chin J Nat Med,2015,13(9):687-698.
[38]雷蕾,王新洲,张黎,等.中药化学成分对大鼠急性毒性的定量构效关系研究[J].中国中医药信息杂志,2016,23(1):43-46.
[39]杨爱文,范雪梅,李雪,等.基因芯片研究蟾酥急性毒性及配伍减毒机制[J].高等学校化学学报,2011,32(5):1058-1064.
[40]梁晓萍,张政,胡坪,等.蟾酥急性毒性的代谢组学研究[J].高等学校化学学报,2011,32(1):38-43.
[41]King A V,Jones P A.In-house assessment of a modified in vitro cytotoxicity assay for higher throughput estimation of acute toxicity[J].Toxicol In Vitro,2003,17(5-6):717-722.
[42]Zhang X L,Zhou Z X,Liu Y H,et al.Predicting the acute toxicity of aromatic amines by linear and nonlinear regression methods[J].Chin J Struct Chem,2014,33(2):244-252.
[43]Li J F,Liao L M.Structural characterization and acute toxicity prediction of substituted aromatic compounds by using molecular vertexes correlative index[J].Chin J Struct Chem,2013,32(4):557-563.
[44]Yu F,Liu N A,Anthony Keys,et al.Network pharmacology for traditional Chinese medicine research:Methodologies and applications[J].Chin Herb Med,2015,7(1):299-321.
[2]Liu C X,Liu R,Fan H R,et al.Network pharmacology bridges traditional application and modern development of traditional Chinese medicine[J].Chin Herb Med,2015,7(1):3-17.
[3]Liu C X,Fan H R,Li Y Z,et al.Research advances on hepatotoxicity of herbal medicines in China[J].Biomed Res Int,2016,2016(18):1-14.
[4]Li S,Zhang B.Traditional Chinese medicine network pharmacology:theory,methodology and application[J].Chin J Nat Med,2013,11(2):110-120.
[5]汤佩佩,白明,苗明三.中医药研究与网络药理学[J].中医学报,2012,27(9):1112-1115.
[6]朱永亮,叶祖光.计算毒理学与中药毒性预测的研究进展[J].中国新药杂志,2011,20(24):2424-2429.
[7]关宏炜,徐丽君,董慧.反向分子对接技术在中药作用靶点预测、有效成分筛选及作用机制探索中的应用[J/OL].中国中药杂志,2017,42(23):4537-4541.
[8]Pelkonen O,Xu Q,Fan T P.Why is research on herbal medicinal products important and how can we improve its quality[J].J Tradit Complement Med,2014,4(1):1-7.
[9]Xing Z,Hui R F,Ya Z L,et al.Development and application of network toxicology in safety research of Chinese materia medica[J].Chin Herb Med,2015,7(1):27-38.
[10]Wu X M,Wu C F.Network pharmacology:a new approach to unveiling Traditional Chinese Medicine[J].Chin J Nat Med,2015,13(1):1-2.
[11]李泮霖,苏薇薇.网络药理学在中药研究中的最新应用进展[J].中草药,2016,47(16):2938-2942.
[12]Zhao R L,He Y M.Network pharmacology analysis of the anti-cancer pharmacological mechanisms of Ganoderma lucidum extract with experimental support using Hepa1-6-bearing C57 BL/6 mice[J].J Ethnopharmacol,2018,210(41):287-295.
[13]Tang Hsin-Chieh,Huang Hung-Jin,Lee C Ch,et al.Network pharmacology-based approach of novel traditional Chinese medicine formula for treatment of acute skin inflammation in silico[J].Comput Biol Chem,2017,71(13):70-81.
[14]Schyman P,Liu R,Desai V,et al.v NN Web Server for ADMET Predictions[J].Front Pharmacol,2017,8(4):889-903.
[15]史少泽,王旗.两毒性预测软件应用于中药成分毒性预测的验证分析[J].中国新药杂志,2016,25(23):2647-2652.
[16]Youns M,Hoheisel J D,Efferth T.Toxicogenomics for the prediction of toxicity related to herbs from traditional Chinese medicine[J].Planta Med,2010,76(17):2019-2025.
[17]TOXNET Databases,U.S.National Library of Medicine[EB/OL].https://toxnet.nlm.nih.gov/
[18]Hassani S,Momtaz S,Vakhshiteh F,et al.Biosensors and their applications in detection of organophosphorus pesticides in the environment[J].Arch Toxicol,2017,91(1):109-130.
[19]Chen Y Z,Ung C Y.Computer automated prediction of potential therapeutic and toxicity protein targets of bioactive compounds from Chinese medicinal plants[J].Am J Chin Med,2002,30(1):139-154.
[20]黄剑平.药物毒性预测方法研究[D].杭州:浙江大学,2014.
[21]俞超芹.中药毒性的再认识[J].中西医结合学报,2003,1(4):252-254.
[22]严妍,吴娟,焦月华,等.毒性中药复方临床安全性再评价的思考[J].中国新药杂志,2017,26(15):1762-1766.
[23]Cheng H M,Li C C,Chen C Y,et al.Application of bioactivity database of Chinese herbal medicine on the therapeutic prediction,drug development,and safety evaluation[J].J Ethnopharmacol,2010,132(2):429-437.
[24]Li Y,Ju L,Hou Z,et al.Screening,verification,and optimization of biomarkers for early prediction of cardiotoxicity based on metabolomics[J].J.Proteome Res,2015,14(6):2437-2445.
[25]宋捷,钟荣玲,夏智,等.中药肝毒性研究方法技术的新进展及其应用[J].中国中药杂志,2017,42(1):41-48.
[26]Xing L,Wu L,Liu Y,et al.LTMap:a web server for assessing the potential liver toxicity by genome-wide transcriptional expression data[J].J Appl Toxicol,2014,34(7):805-809.
[27]Wang T,Guo R,Zhou G,et al.Traditional uses,botany,phytochemistry,pharmacology and toxicology of Panax notoginseng(Burk.)F.H.Chen:A review[J].J Ethnopharmacol,2016,188(21):234-258.
[28]张景芳,蒋芦荻,张燕玲.支持向量机在中药肾毒性研究中的应用[J].中国中药杂志,2015,40(6):1134-1138.
[29]王新洲,朱永亮,金若敏,等.基于数学模型的药物成分肾毒性预测[J].中国新药杂志,2014,23(13):1565-1578.
[30]邱宣,周晓冰,李波.体外模型在药源性肾毒性评价中的研究进展[J].中国新药杂志,2017,26(15):1792-1796.
[31]杜海燕,戴路,谢海琴,等.药物肾毒性生物标志物研究进展[J].中国医院用药评价与分析,2017,17(6):721-724.
[32]李雅秋,王旗.构建用于预测中药化学成分心脏毒性的定量构效关系模型[J].北京大学学报(医学版),2017,49(3):551-556.
[33]Strigun A,Wahrheit J,Beckers S,et al.Metabolic profiling using HPLC allows classification of drugs according to their mechanisms of action in HL-1cardiomyocytes[J].Toxicol Appl Pharmacol,2011,252(2):183-191.
[34]雷蕾,王新洲,张黎,等.中药化学成分对大鼠心脏毒性的QSAR研究[J].世界科学技术-中医药现代化,2015,17(9):1833-1837.
[35]Lu F,Gu Q,Wu R,et al.A structure-similarity-based software for the cardiovascular toxicity prediction of traditional Chinese medicine[J].Bioinformation,2012,8(2):110-113.
[36]Zhang D K,Li R S,Han X,et al.Toxic constituents index:A toxicity-calibrated quantitative evaluation approach for the precise toxicity prediction of the hypertoxic phytomedicine-aconite[J].Front Pharmacol,2016,7(10):164-176.
[37]Dong H,Yan G L,Han Y,et al.UPLC-Q-TOF/MS-based metabolomic studies on the toxicity mechanisms of traditional Chinese medicine Chuanwu and the detoxification mechanisms of Gancao,Baishao,and Ganjiang[J].Chin J Nat Med,2015,13(9):687-698.
[38]雷蕾,王新洲,张黎,等.中药化学成分对大鼠急性毒性的定量构效关系研究[J].中国中医药信息杂志,2016,23(1):43-46.
[39]杨爱文,范雪梅,李雪,等.基因芯片研究蟾酥急性毒性及配伍减毒机制[J].高等学校化学学报,2011,32(5):1058-1064.
[40]梁晓萍,张政,胡坪,等.蟾酥急性毒性的代谢组学研究[J].高等学校化学学报,2011,32(1):38-43.
[41]King A V,Jones P A.In-house assessment of a modified in vitro cytotoxicity assay for higher throughput estimation of acute toxicity[J].Toxicol In Vitro,2003,17(5-6):717-722.
[42]Zhang X L,Zhou Z X,Liu Y H,et al.Predicting the acute toxicity of aromatic amines by linear and nonlinear regression methods[J].Chin J Struct Chem,2014,33(2):244-252.
[43]Li J F,Liao L M.Structural characterization and acute toxicity prediction of substituted aromatic compounds by using molecular vertexes correlative index[J].Chin J Struct Chem,2013,32(4):557-563.
[44]Yu F,Liu N A,Anthony Keys,et al.Network pharmacology for traditional Chinese medicine research:Methodologies and applications[J].Chin Herb Med,2015,7(1):299-321.