[1]马世堂,张 雪,岑金凤,等.基于系统药理学分析透解祛瘟颗粒治疗COVID-19的活性成分[J].南方医科大学学报,2020,(08):1072-1080.
 A systematic pharmacological investigation of pharmacologically active ingredients inToujie Quwen granules for treatment of COVID-19[J].Journal of Southern Medical University,2020,(08):1072-1080.
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基于系统药理学分析透解祛瘟颗粒治疗COVID-19的活性成分()
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《南方医科大学学报》[ISSN:1673-4254/CN:44-1627/R]

卷:
期数:
2020年08期
页码:
1072-1080
栏目:
出版日期:
2020-07-30

文章信息/Info

Title:
A systematic pharmacological investigation of pharmacologically active ingredients in Toujie Quwen granules for treatment of COVID-19
作者:
马世堂张 雪岑金凤洪 阁洪盛威居文政
关键词:
系统药理学透解祛瘟颗粒新型冠状肺炎药效物质基础
Keywords:
systemic pharmacology Toujie Quwen granules coronavirus disease 2019 pharmacologically active ingredients
文献标志码:
A
摘要:
目的 采用系统药理学多维阐释探寻透解祛瘟颗粒(TJQW)治疗新型冠状肺炎(COVID-19)药效物质基础,并筛选活性成分。方法 采用数据库搜寻、文献挖掘与类药性指标筛选确定TJQW化合物、疾病阳性药物及作用靶点,基于活性成分-阳性药物-疾病潜在靶点交联互作明确关键节点靶标,并对其进行 GO 生物过程分析和 KEGG 通路分析,在此基础上针对核心靶标对TJQW组分进行虚拟筛选,构建成分-靶点-通路网络效应图,最后对活性成分分子结构特征进行阐释。结果 从TJQW组方中得到159个化合物,基于活性成分-阳性药物-疾病三者交联得到18个核心节点蛋白,结合新近报道的4个COVID-19相关蛋白共22个靶标构成了COVID-19靶标。虚拟筛选结果显示每个靶标蛋白有14个及以上化合物与其应答,其中与NR1I2蛋白结合效应的分子多达64个,多途径、多成分、多靶点阐释了TJQW抗COVID-19物质基础,共筛选得到与疾病核心靶标结合较好的前30个分子,黄酮类起主导作用。结论 从“关键活性药效分子-疾病关键节点靶标-相关生物学通路”角度来揭示TJQW多个成分、多个靶点和多条通路机制治疗 COVID-19的作用机制药效物质基础,并筛选出前30个活性先导物,为该组方的临床应用和深入开发提供参考。
Abstract:
Objective To explore the pharmacologically active ingredients in Toujie Quwen granules (TJQW) for treatment of coronavirus disease 2019 (COVID-19) in light of systemic pharmacology. Methods We performed database search, literature mining and drug-like index screening to identify the bioactive components in TJQW, the positive drugs for disease treatment and their therapeutic targets. The core disease target was investigated based on the cross-linking interaction of the bioactive components, positive drug and potential disease target, and the target proteins at the key nodes were analyzed by GO and KEGG analyses. Based on the therapeutic targets for COVID-19, virtual screening was conducted to screen the compounds in TJQW and construct the network cross-linking the key bioactive molecules in TJQW, key node targets of the disease, and the related biological pathways. Results We identified 159 compounds in TJQW and obtained 18 core proteins based on the cross-linking of the bioactive components, positive drugs and disease targets. The key node targets consisted of 22 targets including the latest 4 COVID-19 proteins. Virtual screening results showed that at least 14 compounds could bind with the core disease target proteins. The material basis of TJQW for COVID-19 treatment was explained in multi-pathway, multi-component and multi-target perspectives. In terms of the structural characteristics of the compounds, we screened the top 30 molecules with strong binding with the target proteins, among which flavonoids were the predominant components. Conclusion This investigation reveals the therapeutic mechanism of TJQW for COVID-19 involving multiple components, targets and pathways from the perspective of key bioactive molecules, disease key node targets and related biological pathways. We screened 30 active precursors from TJQW, which provides reference for the clinical application and further development of TJQW.
更新日期/Last Update: 2020-07-29