世界中医药
文章摘要
引用本文:朱闽1,彭杰1,2,蒋越2,3,买鹏宇1,张禹姝2.大黄防治前列腺癌的质量标志物研究及分子对接验证[J].世界中医药,2021,(20):.  
大黄防治前列腺癌的质量标志物研究及分子对接验证
Study on Quality Markers of Radix et Rhizoma Rhei in Prevention and Treatment of Prostate Cancer and Molecular Docking Verification
投稿时间:2020-12-01  
DOI:10.3969/j.issn.1673-7202.2021.20.007
中文关键词:  大黄  前列腺癌  质量标志物  中医药整合药理学网络计算研究平台2.0  分子对接  中药
English Keywords:Radix et Rhizoma Rhei  Prostate cancer  Quality marker  TCMIP V2.0  Molecular docking  Chinese medicine
基金项目:国家自然科学基金项目(81660796);广西自然科学基金项目(2018GXNSFAA281081);广西研究生教育创新计划校级重点项目(YCSZ2018004);广西一流学科建设项目(2019XK153)
作者单位
朱闽1,彭杰1,2,蒋越2,3,买鹏宇1,张禹姝2 1 广西中医药大学附属瑞康医院南宁530000 2 广西中医药大学研究生院南宁530000 3 温州医科大学附属第一医院温州325000 
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中文摘要:
      目的:基于整合药理学和分子对接技术预测大黄防治前列腺癌可能的质量标志物。方法:通过中医药整合药理学网络计算研究平台V2.0(TCMIP V2.0),将大黄化学信息进行靶标预测,与前列腺癌疾病靶标信息进行蛋白质-蛋白质相互作用(PPI)网络构建,从而开展药物干预疾病的关键靶标富集分析。在此基础上,利用大黄的化学成分、关键靶标、疾病通路的多维网络,绘制中药“成分-靶标-通路-疾病”网络图,解析获得作用于这些关键靶标的主要成分,然后依据中药质量标志物(Q-marker)“五原则”结合已知相关文献对大黄防治前列腺癌的质量标志物进行预测分析。最后,应用AutoDock Vina分子对接软件对候选成分与关键靶点进行分子对接计算和验证。结果:筛选得到大黄防治前列腺癌的活性成分14个,关键核心靶标21个,涉及11条信号通路。分子对接表明雄激素受体(AR)与大黄蒽醌类中8个均入最佳药物油水分配系数范围的成分有较好的结合性。结论:通过TCMIP V2.0及前期文献研究基础上,分析并获得大黄防治前列腺癌可能的质量标志物为大黄蒽醌类化合物,具体成分包括大黄素、大黄酸、大黄酚、芦荟大黄素、大黄素甲醚等,对药物和疾病的共同靶标AR产生药理作用。
English Summary:
      To predict the possible quality markers of Radix et Rhizoma Rhei in the prevention and treatment of prostate cancer based on integrated pharmacology and molecular docking techniques.Methods:Through the integrated pharmacology research platform V2.0(TCMIPV2.0) of traditional Chinese medicine,the chemical information of Radix et Rhizoma Rhei was predicted,and the protein interaction(PPI) network was constructed with the disease target information of prostate cancer,so as to carry out the enrichment analysis of the key targets of drug intervention.On this basis,we used the multi-dimensional network of chemical components,key targets,and disease pathways of Radix et Rhizoma Rhei,draw the network diagram of “component-target-pathway-disease” of Chinese medicinal,analyzed and obtained the main components acting on these key targets,and then base on the quality mark of traditional Chinese medicinal,the “Five Principles” of Q-marker combined with known related literature were used predict and analyze the quality markers of Radix et Rhizoma Rhei in preventing and treating prostate cancer.Finally,the AutoDock Vina molecular docking software was used to calculate and verify the molecular docking of candidate components and key targets.Results:A total of 14 active components of Radix et Rhizoma Rhei against prostate cancer,21 key core targets and 11 signal pathways were screened.Molecular docking showed that there was a good binding between AR and 8 components of Radix et Rhizoma Rhei anthraquinones which were all in the range of optimal oil-water partition coefficient.Conclusion:Based on the integration of pharmacological V2.0 platform and previous literature research,the possible quality markers of Radix et Rhizoma Rhei in the prevention and treatment of prostate cancer are Radix et Rhizoma Rhei anthraquinones,including emodin,Rhein,chrysophanol,aloe-emodin,emodin methyl ether,etc.,which have pharmacological effects on AR of the common target of drugs and diseases.
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