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  修订日期:2020-05-06   点此下载全文
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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
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
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
yanzi_2203@aliyun.com 
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
szx74816@sina.com 
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
zhouruiswg@126.com 
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
xhb2005@sntcm.edu.cn 
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
jingao_yu@sina.cn 
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
2742542710@qq.com 
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
373386108@qq.com 
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、类药性原则,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,筛选对新型冠状病毒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CD40LG、CXCL10、CXCL8、IL10、IL2和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IL-17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新型冠状病毒成分。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
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 technology. Method: 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 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  COVID-19  Reyanning Mixture  network pharmacology  molecular docking
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