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基于网络药理和分子对接技术预测热炎宁合剂抗COVID-19作用

投稿时间：2020-03-11 点此下载全文

引用本文：王梅,唐志书,刘妍如,宋忠兴,周瑞,许洪波,于金高,赵梦利,周建平.基于网络药理和分子对接技术预测热炎宁合剂抗COVID-19作用[J].中国现代中药,2020,22(4):484-491

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作者中文名	作者英文名	单位中文名	单位英文名	E-Mail
王梅	WANG Mei	陕西中医药大学附属医院，陕西咸阳712083	The Affiliated Hospital of Shaanxi University of Chinese Medicine，Xianyang 712083，China
唐志书	TANG Zhi-shu	陕西中医药大学陕西省中药资源产业化协同创新中心/秦药特色资源研究开发国家重点实验室（培育）/陕西省创新药物研究中心，陕西咸阳712083	Shaanxi Collaborative Innovation Center of Chinese Medicine Resources Industrialization/State Key Laboratory of Research & Development of Characteristic Qin Medicine Resources（Cultivation）/Shaanxi Innovative Drug Research Center，Shaanxi University of Chinese Medicine，Xianyang 712083，China	唐志书，教授，博士生导师，研究方向：中药制剂制备技术与质量分析研究；Tel：（029）38185060，E-mail：tzs6565@163.com
刘妍如	LIU Yan-ru	陕西中医药大学陕西省中药资源产业化协同创新中心/秦药特色资源研究开发国家重点实验室（培育）/陕西省创新药物研究中心，陕西咸阳712083	Shaanxi Collaborative Innovation Center of Chinese Medicine Resources Industrialization/State Key Laboratory of Research & Development of Characteristic Qin Medicine Resources（Cultivation）/Shaanxi Innovative Drug Research Center，Shaanxi University of Chinese Medicine，Xianyang 712083，China
宋忠兴	SONG Zhong-xing	陕西中医药大学陕西省中药资源产业化协同创新中心/秦药特色资源研究开发国家重点实验室（培育）/陕西省创新药物研究中心，陕西咸阳712083	Shaanxi Collaborative Innovation Center of Chinese Medicine Resources Industrialization/State Key Laboratory of Research & Development of Characteristic Qin Medicine Resources（Cultivation）/Shaanxi Innovative Drug Research Center，Shaanxi University of Chinese Medicine，Xianyang 712083，China
周瑞	ZHOU Rui	陕西中医药大学陕西省中药资源产业化协同创新中心/秦药特色资源研究开发国家重点实验室（培育）/陕西省创新药物研究中心，陕西咸阳712083	Shaanxi Collaborative Innovation Center of Chinese Medicine Resources Industrialization/State Key Laboratory of Research & Development of Characteristic Qin Medicine Resources（Cultivation）/Shaanxi Innovative Drug Research Center，Shaanxi University of Chinese Medicine，Xianyang 712083，China
许洪波	XU Hong-bo	陕西中医药大学陕西省中药资源产业化协同创新中心/秦药特色资源研究开发国家重点实验室（培育）/陕西省创新药物研究中心，陕西咸阳712083	Shaanxi Collaborative Innovation Center of Chinese Medicine Resources Industrialization/State Key Laboratory of Research & Development of Characteristic Qin Medicine Resources（Cultivation）/Shaanxi Innovative Drug Research Center，Shaanxi University of Chinese Medicine，Xianyang 712083，China
于金高	YU Jin-gao	陕西中医药大学陕西省中药资源产业化协同创新中心/秦药特色资源研究开发国家重点实验室（培育）/陕西省创新药物研究中心，陕西咸阳712083	Shaanxi Collaborative Innovation Center of Chinese Medicine Resources Industrialization/State Key Laboratory of Research & Development of Characteristic Qin Medicine Resources（Cultivation）/Shaanxi Innovative Drug Research Center，Shaanxi University of Chinese Medicine，Xianyang 712083，China
赵梦利	ZHAO Meng-li	陕西中医药大学陕西省中药资源产业化协同创新中心/秦药特色资源研究开发国家重点实验室（培育）/陕西省创新药物研究中心，陕西咸阳712083	Shaanxi Collaborative Innovation Center of Chinese Medicine Resources Industrialization/State Key Laboratory of Research & Development of Characteristic Qin Medicine Resources（Cultivation）/Shaanxi Innovative Drug Research Center，Shaanxi University of Chinese Medicine，Xianyang 712083，China
周建平	ZHOU Jian-ping	清华德人西安幸福制药有限公司，陕西西安710043	Tsing Hua De Ren Xi′an Happiness Pharmaceutical Co，Ltd.，Xi′an 710043，China

基金项目:2020年度咸阳市重点研发计划“新型冠状病毒肺炎疫情应急防治”科技专项；陕西省三秦学者创新团队（陕组通字［2018］34号）；陕西省科技厅项目（2018HJCG-21）；国家中医药管理局全国中药特色技术传承人才培训项目（T20184828005）

中文摘要:目的：探讨热炎宁合剂干预新型冠状病毒肺炎（COVID-19）的可行性，并对其中具有抗新型冠状病毒（2019-nCoV或SARS-CoV-2）作用的活性成分进行虚拟筛选。方法：首先采用网络药理学方法，根据口服生物利用度（OB）、类药性原则（DL），对热炎宁合剂成分进行初步筛选，构建“中药-成分-靶点-通路”网络，通过靶点的相互作用、生物信息学注释对热炎宁合剂参与的代谢通路进行分析，预测其干预COVID-19的可能性。然后通过分子对接技术，筛选对2019-nCoV 3CL水解酶有抑制作用的活性成分。结果：基于成分筛选原则和方法，热炎宁合剂中有29个成分与35个冠状病毒肺炎及急性呼吸症状的靶点互作。关联网络分析结果显示，热炎宁合剂中的活性成分可通过作用于CD40 配体（CD40LG）、C-X-C-趋化因子配体10（CXCL10）、C-X-C-趋化因子配体8（CXCL8）、干扰素γ（IFNG）、白细胞介素10（IL10）、白细胞介素2（IL2）和白细胞介素6（IL6）等15个重要靶点，参与调控细胞因子受体相互作用通路和白细胞介素17（IL17）信号通路，半枝莲和虎杖是作用的主要中药。分子对接结果将芹菜素、白杨素甲醚和儿茶素等7个化合物作为潜在的抗2019-nCoV成分。结论：热炎宁合剂可能通过抗炎、抗病毒复制等过程发挥多成分、多靶点、多途径的干预作用。

中文关键词:新型冠状病毒新型冠状病毒肺炎热炎宁合剂网络药理学分子对接

Mechanism Prediction and Anti-virus Compounds Selection of Reyanning Mixture in the Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking Technologies

Abstract:Objective：To explore the effect of Reyanning Mixture for the treatment of COVID-19 intervention mechanism and to screen its anti-virus compounds by using network pharmacology analysis and molecular docking technologies.Methods：Firstly，we performed network pharmacology method to screen active compounds，targets and to explore potential mechanisms in the treatment of COVID-19.Aline with ADME screening index，like oral bioavailability （OB）≥30% or drug likeness index （DL）≥0.18，the active compounds against COVID-19 related targets were selected to construct ′herb-compound-target′ network.Then，we used molecular docking model to evaluate the binding abilities between active compounds and 2019-nCoV （SARS-CoV-2） 3CL protease receptor-binding domain （PBD ID 6LU7），which involving in mediating viral replication and transcription functions.Results：Based on above mentioned approaches，we chose 29 compounds and their related 35 targets to establish interaction network.The network topology analysis showed that those selected compounds with higher degree would produce marked anti-inflammatory effects by regulating 15 from 35 targets like CD40LG，CXCL10，CXCL8，IL10，IL2，and IL6 etc.， which involving in IL-17 signaling pathway and cytokine-cytokine receptor interaction pathway. In addition，Scutellariae Barbatae Herba and Polygoni Cuspidati Rhizoma Et Radix played important roles in the network.At last，the molecular docking results revealed that 7 of the 29 compounds were identified with higher docking score rank against 2019-nCoV 3CL protease，most of them were attributed to flavonoids.Conclusion：Reyanning Mixture could exhibit both anti-inflammatory and anti-virus actions through multi-component，multi-target，and multi-pathway.

keywords:2019-nCoV （SARS-CoV-2） COVID-19 Reyanning Mixture network pharmacology molecular docking

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