基于网络药理学和分子对接分析葛根芩连汤治疗新型冠状病毒肺炎(COVID-19)的分子机制
首发时间:2020-05-26
摘要: 目的:基于网络药理学和分子对接,分析葛根芩连汤治疗新型冠状病毒肺炎(COVID-19)的分子机制。方法:综合选用BATMAN-TCM、ETCM和SymMap三个数据库的中药靶点信息,从最新公布的生物信息学预测、转录组和亲和纯化质谱三类数据中整理COVID-19相关宿主蛋白信息,利用分子对接获得葛根芩连汤药物活性成分与新型冠状病毒(SARS-CoV-2)核衣壳蛋白、RNA依赖的RNA聚合酶和主蛋白酶的亲和性数据。构建了葛根芩连汤靶点网络、COVID-19相关宿主蛋白网络、"饮片-归经"网络、"中药-靶点-病毒蛋白"网络和"中药-成分-病毒蛋白"网络,并进行通路富集分析。结果:葛根芩连汤对消化系统、呼吸系统和免疫系统可能具有显著的治疗效果,对神经系统、心血管系统也可能具有一定的疗效,能同时靶向多种宿主蛋白和SARS-CoV-2蛋白,具有抑制病毒复制、调节肠道菌群、影响激素水平和保护器官等多重作用。方剂中含有多种抗病毒、抗炎、抗氧化和免疫调节的活性物质,其中黄酮类化合物Xambioona对选定的三种SARS-CoV-2蛋白都具有很好的亲和性。结论:葛根芩连汤治疗COVID-19具有"多成分-多靶点-多通路-多疗效"的药理学机制,对SARS-CoV-2有潜在的抑制作用。
关键词: 葛根芩连汤 新型冠状病毒 新型冠状病毒肺炎 网络药理学 分子对接?????
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Network pharmacology and molecular docking studies reveal the mechanisms of Ge-Gen-Qin-Lian decoction in the treatment of COVID-19
Abstract:Objective: To explore the effect targets and signal pathway of Ge-Gen-Qin-Lian decoction (GGQLD), and elucidate its possible mechanisms in the treatment of coronavirus disease 2019 (COVID-19) Methods: The targets of GGQLD were collected from BATMAN-TCM, ETCM and SymMap database comprehensively. Proteins related to COVID-19 were obtained from bioinformatics prediction, transcriptome and affinity purified mass spectrometry. Binding affinity data of the active ingredients of GGQLD with three COVID-19 proteins (nucleocapsid protein, RNA-dependent RNA polymerase and main protease) were obtained by molecular docking. Targets network of GGQLD, COVID-19 related host protein network, \'Herbs-Organs\' network, \'Herbs-Targets-virus\' proteins\' network and \'Herbs-Ingredients-virus\' proteins\' network were constructed, and pathway enrichment analysis was carried out. Results: GGQLD has significant therapeutic effects on the digestive system, respiratory system and immune system, also has certain curative effects on nervous system, cardiovascular system. GGQLD can simultaneously targets a variety of host proteins and viral proteins, has multiple effects on inhibiting virus replication, regulating intestinal flora, affecting hormone levels and protecting organs. The decoction contains a variety of antiviral, anti-inflammatory, antioxidant and immunomodulatory active substances, among which the flavonoids Xambioona has a good affinity for all the three selected virus\' proteins. Conclusion: The therapeutic mechanisms of GGQLD in the treatment of COVID-19 revealed a multi-ingredients, multi-targets, multi-pathways and multi-efficacies patterns, which provides a theoretical basis for clinical application and promotion.
Keywords: Ge-Gen-Qin-Lian decoction SARS-CoV-2 COVID-19 network pharmacology molecular docking
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基于网络药理学和分子对接分析葛根芩连汤治疗新型冠状病毒肺炎(COVID-19)的分子机制
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