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| 栀子和地黄环烯醚萜类成分抗炎作用的虚拟评价 | |
| 引用本文： | 邢洁,徐为人,刘鹏,刘冰妮,符海霞,刘巍,王玉丽,汤立达.栀子和地黄环烯醚萜类成分抗炎作用的虚拟评价[J].中草药,2009,40(6):930-935. |
| 作者姓名： | 邢洁 徐为人 刘鹏 刘冰妮 符海霞 刘巍 王玉丽 汤立达 |
| 作者单位： | 1. 天津医科大学基础医学院,天津,300070;天津药物研究院天津市新药设计与发现重点实验室,天津,300193 2. 天津药物研究院天津市新药设计与发现重点实验室,天津,300193 3. 天津药物研究院天津药代动力学与药效动力学省部共建国家重点实验室,天津,300193 |
| 基金项目： | 科技部支撑项目,天津市支撑项目 |
| 摘 要： | 目的 研究理论评价方法 的合理性,对栀子和地黄内所含的环烯醚萜类化合物的抗炎作用可能机制进行虚拟评价.方法 选择炎症相关的39个受体晶体结构,利用Schrodinger软件计算小分子、受体活性位点的描述指标和对接结果 ,考察对接得分中的非特异成分.结果 配体的非特异得分与其分子特征描述符存在明显的相关性,主要包括chilv_C、PEOE_VSA-5、Slog P_VSA3、SlogP_VSA54个指标.分子经过评价后发现代号为M7、M9、M11的环烯醚萜类化合物与抗炎类受体双特异性促分裂原活化蛋白激酶的结合较好.结论 阐明了分子特征描述符与非特异性得分的相关性模型,提出了选择性作用的分级评价标准,揭示了部分环烯醚萜类成分可能的机制. |
| 关 键 词： | 栀子 地黄 环烯醚萜类 抗炎作用 虚拟评价 非特异性评分 |
| 收稿时间： | 2008/12/17 0:00:00 |
Virtual evaluation on anti-inflammatory activity of iridoids from cape jasmine fruit and adhesive rehmannia root |
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| XING Jie,XU Wei-ren,LIU Peng,LIU Bing-ni,Fu Hai-xi,LIU Wei,WANG Yu-li and TANG Li-da.Virtual evaluation on anti-inflammatory activity of iridoids from cape jasmine fruit and adhesive rehmannia root[J].Chinese Traditional and Herbal Drugs,2009,40(6):930-935. | |
| Authors: | XING Jie XU Wei-ren LIU Peng LIU Bing-ni Fu Hai-xi LIU Wei WANG Yu-li and TANG Li-da |
| Institution: | School of Fundamental Medical Sciences,Tianjin Medical University,Tianjin 300070,China;Tianjin Key Laboratory of Molecular Design and Drug Discovery,Tianjin Institute of Pharmaceutical Research,Tianjin 300193,China;Tianjin Key Laboratory of Molecular Design and Drug Discovery,Tianjin Institute of Pharmaceutical Research,Tianjin 300193,China;Tianjin Key Laboratory of Molecular Design and Drug Discovery,Tianjin Institute of Pharmaceutical Research,Tianjin 300193,China;Tianjin Key Laboratory of Molecular Design and Drug Discovery,Tianjin Institute of Pharmaceutical Research,Tianjin 300193,China;School of Fundamental Medical Sciences,Tianjin Medical University,Tianjin 300070,China;Tianjin Key Laboratory of Molecular Design and Drug Discovery,Tianjin Institute of Pharmaceutical Research,Tianjin 300193,China;Tianjin Key Laboratory of Molecular Design and Drug Discovery,Tianjin Institute of Pharmaceutical Research,Tianjin 300193,China;Tianjin Key Laboratory of Molecular Design and Drug Discovery,Tianjin Institute of Pharmaceutical Research,Tianjin 300193,China;Tianjin State Key Laboratory of Pharmcokinetics and Pharmacodynamics,Tianjin Institute of Pharmaceutical Research,Tianjin 300193,China |
| Abstract: | |
| Keywords: | cape jasmine fruit adhesive rehmannia root iridoids anti-inflammation virtual evaluation non-specific score |
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