Active constituents and mechanisms of Respiratory Detox Shot, a traditional Chinese medicine prescription, for COVID-19 control and prevention: Network -molecular docking-LC-MSE analysis
文献类型：期刊论文
| 作者 | Zhang, Zi-jia1; Wu, Wen-yong1,2; Hou, Jin-jun1 ; Zhang, Lin-lin1; Li, Fei-fei1,2; Gao, Lei1,2; Wu, Xing-dong1; Shi, Jing-ying1,2; Zhang, Rong1,2; Long, Hua-li1
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| 刊名 | JOURNAL OF INTEGRATIVE MEDICINE-JIM
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| 出版日期 | 2020-05-01 |
| 卷号 | 18期号:3页码:229-241 |
| ISSN号 | 2095-4964 |
| 关键词 | Lung-toxin Dispelling Formula No. 1 COVID-19 3C-like protease Network pharmacology Molecular docking Meridian tropism |
| DOI | 10.1016/j.joim.2020.03.004 |
| 通讯作者 | Wu, Wan-ying(wanyingwu@simm.ac.cn) ; Guo, De-an(daguo@simm.ac.cn) ; Chen, Kai-xian(kxchen@simm.ac.cn) |
| 英文摘要 | Objective: Lung-toxin Dispelling Formula No. 1, referred to as Respiratory Detox Shot (RDS), was developed based on a classical prescription of traditional Chinese medicine (TCM) and the theoretical understanding of herbal properties within TCM. Therapeutic benefits of using RDS for both disease control and prevention, in the effort to contain the coronavirus disease 2019 (COVID-19), have been shown. However, the biochemically active constituents of RDS and their mechanisms of action are still unclear. The goal of the present study is to clarify the material foundation and action mechanism of RDS. Methods: To conduct an analysis of RDS, an integrative analytical platform was constructed, including target prediction, protein-protein interaction (PPI) network, and cluster analysis; further, the hub genes involved in the disease-related pathways were identified, and the their corresponding compounds were used for in vitro validation of molecular docking predictions. The presence of these validated compounds was also measured in samples of the RDS formula to quantify the abundance of the biochemically active constituents. In our network pharmacological study, a total of 26 bioinformatic programs and databases were used, and six networks, covering the entire Zang-fu viscera, were constructed to comprehensively analyze the intricate connections among the compounds-targets-disease pathways-meridians of RDS. Results: For all 1071 known chemical constituents of the nine ingredients in RDS, identified from established TCM databases, 157 passed drug-likeness screening and led to 339 predicted targets in the constituent-target network. Forty-two hub genes with core regulatory effects were extracted from the PPI network, and 134 compounds and 29 crucial disease pathways were implicated in the target-constitu ent-disease network. Twelve disease pathways attributed to the Lung-Large Intestine meridians, with six and five attributed to the Kidney-Urinary Bladder and Stomach-Spleen meridians, respectively. One-hundred and eighteen candidate constituents showed a high binding affinity with SARS-coronavirus-2 3-chymotrypsin-like protease (3CL(pro)), as indicated by molecular docking using computational pattern recognition. The in vitro activity of 22 chemical constituents of RDS was validated using the 3CL(pro) inhibition assay. Finally, using liquid chromatography mass spectrometry in data-independent analysis mode, the presence of seven out of these 22 constituents was confirmed and validated in an aqueous decoction of RDS, using reference standards in both non-targeted and targeted approaches. Conclusion: RDS acts primarily in the Lung-Large Intestine, Kidney-Urinary Bladder and Stomach-Spleen meridians, with other Zang-fu viscera strategically covered by all nine ingredients. In the context of TCM meridian theory, the multiple components and targets of RDS contribute to RDS's dual effects of health-strengthening and pathogen-eliminating. This results in general therapeutic effects for early COVID-19 control and prevention. (C) 2020 Shanghai Changhai Hospital. Published by Elsevier B.V. All rights reserved. |
| WOS关键词 | NF-KAPPA-B ; PROTEIN ; DATABASE ; PHARMACOLOGY ; INHIBITION |
| 资助项目 | National Key Research and Development Program of China[2018YFC1707900] |
| WOS研究方向 | Integrative & Complementary Medicine |
| 语种 | 英语 |
| 出版者 | ELSEVIER |
| WOS记录号 | WOS:000531833100006 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/280325]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Wu, Wan-ying; Guo, De-an; Chen, Kai-xian |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.World Hlth Sci Org, Leesburg, VA 20176 USA |
| 推荐引用方式 GB/T 7714 | Zhang, Zi-jia,Wu, Wen-yong,Hou, Jin-jun,et al. Active constituents and mechanisms of Respiratory Detox Shot, a traditional Chinese medicine prescription, for COVID-19 control and prevention: Network -molecular docking-LC-MSE analysis[J]. JOURNAL OF INTEGRATIVE MEDICINE-JIM,2020,18(3):229-241. |
| APA | Zhang, Zi-jia.,Wu, Wen-yong.,Hou, Jin-jun.,Zhang, Lin-lin.,Li, Fei-fei.,...&Ci, Zhong-hua.(2020).Active constituents and mechanisms of Respiratory Detox Shot, a traditional Chinese medicine prescription, for COVID-19 control and prevention: Network -molecular docking-LC-MSE analysis.JOURNAL OF INTEGRATIVE MEDICINE-JIM,18(3),229-241. |
| MLA | Zhang, Zi-jia,et al."Active constituents and mechanisms of Respiratory Detox Shot, a traditional Chinese medicine prescription, for COVID-19 control and prevention: Network -molecular docking-LC-MSE analysis".JOURNAL OF INTEGRATIVE MEDICINE-JIM 18.3(2020):229-241. |
入库方式： OAI收割
来源：上海药物研究所
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