| 基于分子对接技术虚拟筛选延胡索抗心肌缺血物质基础研究 |
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| 引用本文： | 黄启和,周福军,徐旭,涂正伟,梁小娜,赵鑫,孟凡翠,侯文彬.基于分子对接技术虚拟筛选延胡索抗心肌缺血物质基础研究[J].中草药,2019,50(10):2355-2361. |
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| 作者姓名： | 黄启和 周福军 徐旭 涂正伟 梁小娜 赵鑫 孟凡翠 侯文彬 |
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| 作者单位： | 天津医科大学, 天津 300070,天津药物研究院, 释药技术与药代动力学国家重点实验室, 天津 300193;天津药物研究院, 中药现代制剂与质量控制国家地方联合工程实验室, 天津 300193,天津药物研究院, 释药技术与药代动力学国家重点实验室, 天津 300193,天津市南开医院, 天津 300100,天津中医药大学, 天津 300193,天津医科大学, 天津 300070,天津药物研究院, 释药技术与药代动力学国家重点实验室, 天津 300193;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,天津药物研究院, 释药技术与药代动力学国家重点实验室, 天津 300193;天津药物研究院, 中药现代制剂与质量控制国家地方联合工程实验室, 天津 300193 |
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| 基金项目： | “十三五”国家重大专项：花旗松素1类新药发现和综合评价关键技术及其应用研究（2017ZX09301062）；国家自然基金重点项目（81830111） |
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| 摘 要： | 目的研究延胡索抗心肌缺血的物质基础及作用机制。方法通过TCMSP平台筛选到符合条件的目标小分子化合物,运用Maesrto11.1分子对接软件筛选延胡索中与相应靶点蛋白对接较好的小分子化合物,再运用Cytoscape3.6.1构建多成分-靶点网络药理图,通过拓扑学分析,阐释其网络特征。结果在16种心肌缺血靶点对接结果中,8种季铵碱化合物、1种黄酮类、2种叔胺碱类显示出了较好的对接结果。季铵碱类化合物和黄酮类槲皮素对接结果普遍优于叔胺碱类,对接结果中季铵碱打分平均值高于叔胺碱的靶点蛋白有10种。网络药理学结果分析得知多化合物-靶点的网络异质性为0.57,平均相邻节点数3.59,特征网络长度3.02,网络中心度0.21。结论延胡索季铵碱类化合物黄连碱、巴马汀、去氢紫堇鳞茎碱、药根碱、非洲防己碱、小檗碱,黄酮类槲皮素可能是其治疗心肌缺血的物质基础,延胡索治疗心肌缺血是多成分与多靶点相互作用的结果。
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| 关 键 词： | 延胡索 季铵碱 心肌缺血 靶点 分子对接 网络药理学 |
| 收稿时间： | 2018/12/22 0:00:00 |
Virtual screening of material basis of Corydalis Rhizoma for treating myocardial ischemia based on molecular docking technology |
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| HUANG Qi-he,ZHOU Fu-jun,XU Xu,TU Zheng-wei,LIANG Xiao-n,ZHAO Xin,MENG Fan-cui and HOU Wen-bin.Virtual screening of material basis of Corydalis Rhizoma for treating myocardial ischemia based on molecular docking technology[J].Chinese Traditional and Herbal Drugs,2019,50(10):2355-2361. |
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| Authors: | HUANG Qi-he ZHOU Fu-jun XU Xu TU Zheng-wei LIANG Xiao-n ZHAO Xin MENG Fan-cui and HOU Wen-bin |
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| Institution: | Tianjin Medical University, Tianjin 300070, China,State Key Laboratory of Drug Delivery Technology and Pharmacokinetics, Tianjin Institute of Pharmaceutical Research, Tianjin 300193, China;National & Local United Engineering Laboratory of Modern Preparation and Quality Control Technology of TCM, Tianjin Institute of Pharmaceutical Research, Tianjin 300193, China,State Key Laboratory of Drug Delivery Technology and Pharmacokinetics, Tianjin Institute of Pharmaceutical Research, Tianjin 300193, China,Tianjin Nankai Hospital, Tianjin 300100, China,Tianjin University of Traditional Chinese Medicine, Tianjin 300193, China,Tianjin Medical University, Tianjin 300070, China,State Key Laboratory of Drug Delivery Technology and Pharmacokinetics, 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 and State Key Laboratory of Drug Delivery Technology and Pharmacokinetics, Tianjin Institute of Pharmaceutical Research, Tianjin 300193, China;National & Local United Engineering Laboratory of Modern Preparation and Quality Control Technology of TCM, Tianjin Institute of Pharmaceutical Research, Tianjin 300193, China |
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| Abstract: | Objective To study the material basis and mechanism of Corydalis Rhizoma in the treatment of myocardial ischemia by using molecular docking technology. Methods In this paper, the target small molecule compounds were screened by TCMSP platform, and Maesrto11.1 software was used to dock the small molecule compounds in Corydalis Rhizoma with the corresponding target protein. Cytoscape 3.6.1 was used to construct multi-component-target network pharmacology figure, and its network characteristics was elucidated by topology analysis. Results Among the 16 myocardial ischemia-related targets, 8 quaternary amine, 1 flavonoid, and 2 tertiary amine bases showed good docking results. The docking results of quaternary amine compounds and flavonoids were generally better than those of tertiary amines. In the docking results, there were 10 kinds of target protein in the quaternary amine base with higher quaternary amine base than tertiary amine base. The results of network pharmacology analysis showed that the network heterogeneity was 0.57, the average number of adjacent nodes was 3.59, the characteristic network length was 3.02, and the network centrality was 0.21. Conclusion Corydalis Rhizoma quaternary amine compounds such as coptisine, palmatine, dehydrocorybulbine, jatrorrhizine, columbamine, berberine, and quercetin may be the material basis for the treatment of myocardial ischemia. Corydalis Rhizoma treatment of myocardial ischemia is the result of the interaction between multi-component and multi-target. |
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| Keywords: | Corydalis Rhizoma quaternary amine myocardial ischemia target molecular docking network pharmacology |
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