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Network Pharmacology Integrated Molecular Docking Reveals the Mechanism of Anisodamine Hydrobromide Injection against Novel Coronavirus Pneumonia

BACKGROUND: The Coronavirus Disease 2019 (COVID-19) outbreak in Wuhan, China, was caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Anisodamine hydrobromide injection (AHI), the main ingredient of which is anisodamine, is a listed drug for improving microcirculation in China. A...

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Autores principales: Su, Jinsong, Liu, Zixuan, Liu, Chuan, Li, Xuanhao, Wang, Yi, Zhao, Jing, Wu, Qingjiang, Zheng, Shichao, Zhang, Yi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Hindawi 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7411467/
https://www.ncbi.nlm.nih.gov/pubmed/32802131
http://dx.doi.org/10.1155/2020/5818107
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author Su, Jinsong
Liu, Zixuan
Liu, Chuan
Li, Xuanhao
Wang, Yi
Zhao, Jing
Wu, Qingjiang
Zheng, Shichao
Zhang, Yi
author_facet Su, Jinsong
Liu, Zixuan
Liu, Chuan
Li, Xuanhao
Wang, Yi
Zhao, Jing
Wu, Qingjiang
Zheng, Shichao
Zhang, Yi
author_sort Su, Jinsong
collection PubMed
description BACKGROUND: The Coronavirus Disease 2019 (COVID-19) outbreak in Wuhan, China, was caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Anisodamine hydrobromide injection (AHI), the main ingredient of which is anisodamine, is a listed drug for improving microcirculation in China. Anisodamine can improve the condition of patients with COVID-19. MATERIALS AND METHODS: Protein-protein interactions obtained from the String databases were used to construct the protein interaction network (PIN) of AHI using Cytoscape. The crucial targets of AHI PIN were screened by calculating three topological parameters. Gene ontology and pathway enrichment analyses were performed. The intersection between the AHI component proteins and angiotensin-converting enzyme 2 (ACE2) coexpression proteins was analyzed. We further investigated our predictions of crucial targets by performing molecular docking studies with anisodamine. RESULTS: The PIN of AHI, including 172 nodes and 1454 interactions, was constructed. A total of 54 crucial targets were obtained based on topological feature calculations. The results of Gene Ontology showed that AHI could regulate cell death, cytokine-mediated signaling pathways, and immune system processes. KEGG disease pathways were mainly enriched in viral infections, cancer, and immune system diseases. Between AHI targets and ACE2 coexpression proteins, 26 common proteins were obtained. The results of molecular docking showed that anisodamine bound well to all the crucial targets. CONCLUSION: The network pharmacological strategy integrated molecular docking to explore the mechanism of action of AHI against COVID-19. It provides protein targets associated with COVID-19 that may be further tested as therapeutic targets of anisodamine.
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spelling pubmed-74114672020-08-13 Network Pharmacology Integrated Molecular Docking Reveals the Mechanism of Anisodamine Hydrobromide Injection against Novel Coronavirus Pneumonia Su, Jinsong Liu, Zixuan Liu, Chuan Li, Xuanhao Wang, Yi Zhao, Jing Wu, Qingjiang Zheng, Shichao Zhang, Yi Evid Based Complement Alternat Med Research Article BACKGROUND: The Coronavirus Disease 2019 (COVID-19) outbreak in Wuhan, China, was caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Anisodamine hydrobromide injection (AHI), the main ingredient of which is anisodamine, is a listed drug for improving microcirculation in China. Anisodamine can improve the condition of patients with COVID-19. MATERIALS AND METHODS: Protein-protein interactions obtained from the String databases were used to construct the protein interaction network (PIN) of AHI using Cytoscape. The crucial targets of AHI PIN were screened by calculating three topological parameters. Gene ontology and pathway enrichment analyses were performed. The intersection between the AHI component proteins and angiotensin-converting enzyme 2 (ACE2) coexpression proteins was analyzed. We further investigated our predictions of crucial targets by performing molecular docking studies with anisodamine. RESULTS: The PIN of AHI, including 172 nodes and 1454 interactions, was constructed. A total of 54 crucial targets were obtained based on topological feature calculations. The results of Gene Ontology showed that AHI could regulate cell death, cytokine-mediated signaling pathways, and immune system processes. KEGG disease pathways were mainly enriched in viral infections, cancer, and immune system diseases. Between AHI targets and ACE2 coexpression proteins, 26 common proteins were obtained. The results of molecular docking showed that anisodamine bound well to all the crucial targets. CONCLUSION: The network pharmacological strategy integrated molecular docking to explore the mechanism of action of AHI against COVID-19. It provides protein targets associated with COVID-19 that may be further tested as therapeutic targets of anisodamine. Hindawi 2020-08-05 /pmc/articles/PMC7411467/ /pubmed/32802131 http://dx.doi.org/10.1155/2020/5818107 Text en Copyright © 2020 Jinsong Su et al. http://creativecommons.org/licenses/by/4.0/ This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Article
Su, Jinsong
Liu, Zixuan
Liu, Chuan
Li, Xuanhao
Wang, Yi
Zhao, Jing
Wu, Qingjiang
Zheng, Shichao
Zhang, Yi
Network Pharmacology Integrated Molecular Docking Reveals the Mechanism of Anisodamine Hydrobromide Injection against Novel Coronavirus Pneumonia
title Network Pharmacology Integrated Molecular Docking Reveals the Mechanism of Anisodamine Hydrobromide Injection against Novel Coronavirus Pneumonia
title_full Network Pharmacology Integrated Molecular Docking Reveals the Mechanism of Anisodamine Hydrobromide Injection against Novel Coronavirus Pneumonia
title_fullStr Network Pharmacology Integrated Molecular Docking Reveals the Mechanism of Anisodamine Hydrobromide Injection against Novel Coronavirus Pneumonia
title_full_unstemmed Network Pharmacology Integrated Molecular Docking Reveals the Mechanism of Anisodamine Hydrobromide Injection against Novel Coronavirus Pneumonia
title_short Network Pharmacology Integrated Molecular Docking Reveals the Mechanism of Anisodamine Hydrobromide Injection against Novel Coronavirus Pneumonia
title_sort network pharmacology integrated molecular docking reveals the mechanism of anisodamine hydrobromide injection against novel coronavirus pneumonia
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7411467/
https://www.ncbi.nlm.nih.gov/pubmed/32802131
http://dx.doi.org/10.1155/2020/5818107
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