Chemical composition and pharmacological mechanism of Qingfei Paidu Decoction and Ma Xing Shi Gan Decoction against Coronavirus Disease 2019 (COVID-19): In silico and experimental study
[Display omitted] •A total of 129 compounds of QFPD were dissected by UPLC-MS and molecular networking of MS data.•COVID-19 disease network was constructed to generate the QFPD therapeutic network based on chemical constituents and target prediction.•Toll-like signaling pathway was found to be impor...
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| Published in | Pharmacological research Vol. 157; p. 104820 |
|---|---|
| Main Authors | , , , , , , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Netherlands
Elsevier Ltd
01.07.2020
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| Subjects | |
| Online Access | Get full text |
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| Abstract | [Display omitted]
•A total of 129 compounds of QFPD were dissected by UPLC-MS and molecular networking of MS data.•COVID-19 disease network was constructed to generate the QFPD therapeutic network based on chemical constituents and target prediction.•Toll-like signaling pathway was found to be important pathway regulated by QFPD.•Transcriptomic analysis revealed MXSG Decoction regulated multiple complement, coagulation cascades and thrombin system to interfere infection.
The Coronavirus Disease 2019 (COVID-19) pandemic has become a huge threaten to global health, which raise urgent demand of developing efficient therapeutic strategy. The aim of the present study is to dissect the chemical composition and the pharmacological mechanism of Qingfei Paidu Decoction (QFPD), a clinically used Chinese medicine for treating COVID-19 patients in China. Through comprehensive analysis by liquid chromatography coupled with high resolution mass spectrometry (MS), a total of 129 compounds of QFPD were putatively identified. We also constructed molecular networking of mass spectrometry data to classify these compounds into 14 main clusters, in which exhibited specific patterns of flavonoids (45 %), glycosides (15 %), carboxylic acids (10 %), and saponins (5 %). The target network model of QFPD, established by predicting and collecting the targets of identified compounds, indicated a pivotal role of Ma Xing Shi Gan Decoction (MXSG) in the therapeutic efficacy of QFPD. Supportively, through transcriptomic analysis of gene expression after MXSG administration in rat model of LPS-induced pneumonia, the thrombin and Toll-like receptor (TLR) signaling pathway were suggested to be essential pathways for MXSG mediated anti-inflammatory effects. Besides, changes in content of major compounds in MXSG during decoction were found by the chemical analysis. We also validate that one major compound in MXSG, i.e. glycyrrhizic acid, inhibited TLR agonists induced IL-6 production in macrophage. In conclusion, the integration of in silico and experimental results indicated that the therapeutic effects of QFPD against COVID-19 may be attributed to the anti-inflammatory effects of MXSG, which supports the rationality of the compatibility of TCM. |
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| AbstractList | The Coronavirus Disease 2019 (COVID-19) pandemic has become a huge threaten to global health, which raise urgent demand of developing efficient therapeutic strategy. The aim of the present study is to dissect the chemical composition and the pharmacological mechanism of Qingfei Paidu Decoction (QFPD), a clinically used Chinese medicine for treating COVID-19 patients in China. Through comprehensive analysis by liquid chromatography coupled with high resolution mass spectrometry (MS), a total of 129 compounds of QFPD were putatively identified. We also constructed molecular networking of mass spectrometry data to classify these compounds into 14 main clusters, in which exhibited specific patterns of flavonoids (45 %), glycosides (15 %), carboxylic acids (10 %), and saponins (5 %). The target network model of QFPD, established by predicting and collecting the targets of identified compounds, indicated a pivotal role of Ma Xing Shi Gan Decoction (MXSG) in the therapeutic efficacy of QFPD. Supportively, through transcriptomic analysis of gene expression after MXSG administration in rat model of LPS-induced pneumonia, the thrombin and Toll-like receptor (TLR) signaling pathway were suggested to be essential pathways for MXSG mediated anti-inflammatory effects. Besides, changes in content of major compounds in MXSG during decoction were found by the chemical analysis. We also validate that one major compound in MXSG, i.e. glycyrrhizic acid, inhibited TLR agonists induced IL-6 production in macrophage. In conclusion, the integration of in silico and experimental results indicated that the therapeutic effects of QFPD against COVID-19 may be attributed to the anti-inflammatory effects of MXSG, which supports the rationality of the compatibility of TCM. The Coronavirus Disease 2019 (COVID-19) pandemic has become a huge threaten to global health, which raise urgent demand of developing efficient therapeutic strategy. The aim of the present study is to dissect the chemical composition and the pharmacological mechanism of Qingfei Paidu Decoction (QFPD), a clinically used Chinese medicine for treating COVID-19 patients in China. Through comprehensive analysis by liquid chromatography coupled with high resolution mass spectrometry (MS), a total of 129 compounds of QFPD were putatively identified. We also constructed molecular networking of mass spectrometry data to classify these compounds into 14 main clusters, in which exhibited specific patterns of flavonoids (45 %), glycosides (15 %), carboxylic acids (10 %), and saponins (5 %). The target network model of QFPD, established by predicting and collecting the targets of identified compounds, indicated a pivotal role of Ma Xing Shi Gan Decoction (MXSG) in the therapeutic efficacy of QFPD. Supportively, through transcriptomic analysis of gene expression after MXSG administration in rat model of LPS-induced pneumonia, the thrombin and Toll-like receptor (TLR) signaling pathway were suggested to be essential pathways for MXSG mediated anti-inflammatory effects. Besides, changes in content of major compounds in MXSG during decoction were found by the chemical analysis. We also validate that one major compound in MXSG, i.e. glycyrrhizic acid, inhibited TLR agonists induced IL-6 production in macrophage. In conclusion, the integration of in silico and experimental results indicated that the therapeutic effects of QFPD against COVID-19 may be attributed to the anti-inflammatory effects of MXSG, which supports the rationality of the compatibility of TCM.The Coronavirus Disease 2019 (COVID-19) pandemic has become a huge threaten to global health, which raise urgent demand of developing efficient therapeutic strategy. The aim of the present study is to dissect the chemical composition and the pharmacological mechanism of Qingfei Paidu Decoction (QFPD), a clinically used Chinese medicine for treating COVID-19 patients in China. Through comprehensive analysis by liquid chromatography coupled with high resolution mass spectrometry (MS), a total of 129 compounds of QFPD were putatively identified. We also constructed molecular networking of mass spectrometry data to classify these compounds into 14 main clusters, in which exhibited specific patterns of flavonoids (45 %), glycosides (15 %), carboxylic acids (10 %), and saponins (5 %). The target network model of QFPD, established by predicting and collecting the targets of identified compounds, indicated a pivotal role of Ma Xing Shi Gan Decoction (MXSG) in the therapeutic efficacy of QFPD. Supportively, through transcriptomic analysis of gene expression after MXSG administration in rat model of LPS-induced pneumonia, the thrombin and Toll-like receptor (TLR) signaling pathway were suggested to be essential pathways for MXSG mediated anti-inflammatory effects. Besides, changes in content of major compounds in MXSG during decoction were found by the chemical analysis. We also validate that one major compound in MXSG, i.e. glycyrrhizic acid, inhibited TLR agonists induced IL-6 production in macrophage. In conclusion, the integration of in silico and experimental results indicated that the therapeutic effects of QFPD against COVID-19 may be attributed to the anti-inflammatory effects of MXSG, which supports the rationality of the compatibility of TCM. [Display omitted] •A total of 129 compounds of QFPD were dissected by UPLC-MS and molecular networking of MS data.•COVID-19 disease network was constructed to generate the QFPD therapeutic network based on chemical constituents and target prediction.•Toll-like signaling pathway was found to be important pathway regulated by QFPD.•Transcriptomic analysis revealed MXSG Decoction regulated multiple complement, coagulation cascades and thrombin system to interfere infection. The Coronavirus Disease 2019 (COVID-19) pandemic has become a huge threaten to global health, which raise urgent demand of developing efficient therapeutic strategy. The aim of the present study is to dissect the chemical composition and the pharmacological mechanism of Qingfei Paidu Decoction (QFPD), a clinically used Chinese medicine for treating COVID-19 patients in China. Through comprehensive analysis by liquid chromatography coupled with high resolution mass spectrometry (MS), a total of 129 compounds of QFPD were putatively identified. We also constructed molecular networking of mass spectrometry data to classify these compounds into 14 main clusters, in which exhibited specific patterns of flavonoids (45 %), glycosides (15 %), carboxylic acids (10 %), and saponins (5 %). The target network model of QFPD, established by predicting and collecting the targets of identified compounds, indicated a pivotal role of Ma Xing Shi Gan Decoction (MXSG) in the therapeutic efficacy of QFPD. Supportively, through transcriptomic analysis of gene expression after MXSG administration in rat model of LPS-induced pneumonia, the thrombin and Toll-like receptor (TLR) signaling pathway were suggested to be essential pathways for MXSG mediated anti-inflammatory effects. Besides, changes in content of major compounds in MXSG during decoction were found by the chemical analysis. We also validate that one major compound in MXSG, i.e. glycyrrhizic acid, inhibited TLR agonists induced IL-6 production in macrophage. In conclusion, the integration of in silico and experimental results indicated that the therapeutic effects of QFPD against COVID-19 may be attributed to the anti-inflammatory effects of MXSG, which supports the rationality of the compatibility of TCM. • A total of 129 compounds of QFPD were dissected by UPLC-MS and molecular networking of MS data. • COVID-19 disease network was constructed to generate the QFPD therapeutic network based on chemical constituents and target prediction. • Toll-like signaling pathway was found to be important pathway regulated by QFPD. • Transcriptomic analysis revealed MXSG Decoction regulated multiple complement, coagulation cascades and thrombin system to interfere infection. The Coronavirus Disease 2019 (COVID-19) pandemic has become a huge threaten to global health, which raise urgent demand of developing efficient therapeutic strategy. The aim of the present study is to dissect the chemical composition and the pharmacological mechanism of Qingfei Paidu Decoction (QFPD), a clinically used Chinese medicine for treating COVID-19 patients in China. Through comprehensive analysis by liquid chromatography coupled with high resolution mass spectrometry (MS), a total of 129 compounds of QFPD were putatively identified. We also constructed molecular networking of mass spectrometry data to classify these compounds into 14 main clusters, in which exhibited specific patterns of flavonoids (45 %), glycosides (15 %), carboxylic acids (10 %), and saponins (5 %). The target network model of QFPD, established by predicting and collecting the targets of identified compounds, indicated a pivotal role of Ma Xing Shi Gan Decoction (MXSG) in the therapeutic efficacy of QFPD. Supportively, through transcriptomic analysis of gene expression after MXSG administration in rat model of LPS-induced pneumonia, the thrombin and Toll-like receptor (TLR) signaling pathway were suggested to be essential pathways for MXSG mediated anti-inflammatory effects. Besides, changes in content of major compounds in MXSG during decoction were found by the chemical analysis. We also validate that one major compound in MXSG, i.e. glycyrrhizic acid, inhibited TLR agonists induced IL-6 production in macrophage. In conclusion, the integration of in silico and experimental results indicated that the therapeutic effects of QFPD against COVID-19 may be attributed to the anti-inflammatory effects of MXSG, which supports the rationality of the compatibility of TCM. |
| ArticleNumber | 104820 |
| Author | Liu, Hao Wang, Yingchao Guo, Rui Zhang, Xiaohui Chang, Hang Wu, Siying Liu, Tiegang Wang, Yi Bai, Chen Li, Peng Yang, Ruocong Wang, Jianxun Leung, Elaine |
| Author_xml | – sequence: 1 givenname: Ruocong surname: Yang fullname: Yang, Ruocong organization: School of Traditional Chinese Medicine, Beijing University of Chinese Medicine, Bei San Huan East Road, Beijing, 100029, China – sequence: 2 givenname: Hao surname: Liu fullname: Liu, Hao organization: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China – sequence: 3 givenname: Chen surname: Bai fullname: Bai, Chen organization: School of Traditional Chinese Medicine, Beijing University of Chinese Medicine, Bei San Huan East Road, Beijing, 100029, China – sequence: 4 givenname: Yingchao surname: Wang fullname: Wang, Yingchao organization: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China – sequence: 5 givenname: Xiaohui surname: Zhang fullname: Zhang, Xiaohui organization: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China – sequence: 6 givenname: Rui surname: Guo fullname: Guo, Rui organization: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China – sequence: 7 givenname: Siying surname: Wu fullname: Wu, Siying organization: School of Traditional Chinese Medicine, Beijing University of Chinese Medicine, Bei San Huan East Road, Beijing, 100029, China – sequence: 8 givenname: Jianxun surname: Wang fullname: Wang, Jianxun organization: School of Traditional Chinese Medicine, Beijing University of Chinese Medicine, Bei San Huan East Road, Beijing, 100029, China – sequence: 9 givenname: Elaine surname: Leung fullname: Leung, Elaine organization: Macau University of Science & Technology, Macau, China – sequence: 10 givenname: Hang surname: Chang fullname: Chang, Hang organization: Lawrence Berkeley National Laboratory, University of California, USA – sequence: 11 givenname: Peng surname: Li fullname: Li, Peng organization: School of Traditional Chinese Medicine, Beijing University of Chinese Medicine, Bei San Huan East Road, Beijing, 100029, China – sequence: 12 givenname: Tiegang surname: Liu fullname: Liu, Tiegang email: liutg@bucm.edu.cn organization: School of Traditional Chinese Medicine, Beijing University of Chinese Medicine, Bei San Huan East Road, Beijing, 100029, China – sequence: 13 givenname: Yi orcidid: 0000-0002-3676-9183 surname: Wang fullname: Wang, Yi email: zjuwangyi@zju.edu.cn organization: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/32360484$$D View this record in MEDLINE/PubMed |
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| Keywords | Hesperidin (PubChem CID: 10621) Baicalin (PubChem CID: 64982) Qingfei Paidu Decoction Corona virus disease 2019 Ma Xing Shi Gan Decoction Traditional Chinese medicine Glycyrrhizic acid (PubChem CID: 14982) Neohesperidin (PubChem CID: 442439) Network pharmacology Narirutin (PubChem CID: 442431) Amygdalin (PubChem CID: 656516) Ephedrine (PubChem CID: 9294) |
| Language | English |
| License | Copyright © 2020 Elsevier Ltd. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active. |
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| Notes | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 Ruocong Yang, Hao Liu and Chen Bai have equal contributions to this study. |
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•A total of 129 compounds of QFPD were dissected by UPLC-MS and molecular networking of MS data.•COVID-19 disease network was constructed to... The Coronavirus Disease 2019 (COVID-19) pandemic has become a huge threaten to global health, which raise urgent demand of developing efficient therapeutic... • A total of 129 compounds of QFPD were dissected by UPLC-MS and molecular networking of MS data. • COVID-19 disease network was constructed to generate the... |
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| SubjectTerms | Animals Anti-Inflammatory Agents - analysis Anti-Inflammatory Agents - pharmacology Betacoronavirus - drug effects Cells, Cultured Computer Simulation Corona virus disease 2019 Coronavirus Infections - drug therapy Coronavirus Infections - genetics COVID-19 Drugs, Chinese Herbal - analysis Drugs, Chinese Herbal - pharmacology Drugs, Chinese Herbal - therapeutic use Gene Expression - drug effects Glycyrrhizic Acid - pharmacology Humans Interleukin-6 - metabolism Lipopeptides - antagonists & inhibitors Lipopeptides - pharmacology Lipopolysaccharides Ma Xing Shi Gan Decoction Male Network pharmacology Pandemics Pneumonia - chemically induced Pneumonia - metabolism Pneumonia, Viral - drug therapy Pneumonia, Viral - genetics Qingfei Paidu Decoction Rats SARS-CoV-2 Signal Transduction - drug effects Thrombin - metabolism Toll-Like Receptors - metabolism Traditional Chinese medicine |
| Title | Chemical composition and pharmacological mechanism of Qingfei Paidu Decoction and Ma Xing Shi Gan Decoction against Coronavirus Disease 2019 (COVID-19): In silico and experimental study |
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