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Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure

Venenum Bufonis (VB), also called Chan Su in China, has been extensively used as a traditional Chinese medicine (TCM) for treating heart failure (HF) since ancient time. However, the active components and the potential anti-HF mechanism of VB remain unclear. In the current study, the major absorbed...

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Autores principales: Ren, Wei, Luo, Zhiqiang, Pan, Fulu, Liu, Jiali, Sun, Qin, Luo, Gang, Wang, Raoqiong, Zhao, Haiyu, Bian, Baolin, Xiao, Xiao, Pu, Qingrong, Yang, Sijin, Yu, Guohua
Formato: Online Artículo Texto
Lenguaje:English
Publicado: PeerJ Inc. 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7605218/
https://www.ncbi.nlm.nih.gov/pubmed/33194384
http://dx.doi.org/10.7717/peerj.10107
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author Ren, Wei
Luo, Zhiqiang
Pan, Fulu
Liu, Jiali
Sun, Qin
Luo, Gang
Wang, Raoqiong
Zhao, Haiyu
Bian, Baolin
Xiao, Xiao
Pu, Qingrong
Yang, Sijin
Yu, Guohua
author_facet Ren, Wei
Luo, Zhiqiang
Pan, Fulu
Liu, Jiali
Sun, Qin
Luo, Gang
Wang, Raoqiong
Zhao, Haiyu
Bian, Baolin
Xiao, Xiao
Pu, Qingrong
Yang, Sijin
Yu, Guohua
author_sort Ren, Wei
collection PubMed
description Venenum Bufonis (VB), also called Chan Su in China, has been extensively used as a traditional Chinese medicine (TCM) for treating heart failure (HF) since ancient time. However, the active components and the potential anti-HF mechanism of VB remain unclear. In the current study, the major absorbed components and metabolites of VB after oral administration in rats were first collected from literatures. A total of 17 prototypes and 25 metabolites were gathered. Next, a feasible network-based pharmacological approach was developed and employed to explore the therapeutic mechanism of VB on HF based on the collected constituents. In total, 158 main targets were screened out and considered as effective players in ameliorating HF. Then, the VB components–main HF putative targets–main pathways network was established, clarifying the underlying biological process of VB on HF. More importantly, the main hubs were found to be highly enriched in adrenergic signalling in cardio-myocytes. After verified by molecular docking studies, four key targets (ATP1A1, GNAS, MAPK1 and PRKCA) and three potential active leading compounds (bufotalin, cinobufaginol and 19-oxo-bufalin) were identified, which may play critical roles in cardiac muscle contraction. This study demonstrated that the integrated strategy based on network pharmacology and molecular docking was helpful to uncover the synergistic mechanism of multiple constituents in TCM.
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spelling pubmed-76052182020-11-12 Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure Ren, Wei Luo, Zhiqiang Pan, Fulu Liu, Jiali Sun, Qin Luo, Gang Wang, Raoqiong Zhao, Haiyu Bian, Baolin Xiao, Xiao Pu, Qingrong Yang, Sijin Yu, Guohua PeerJ Bioinformatics Venenum Bufonis (VB), also called Chan Su in China, has been extensively used as a traditional Chinese medicine (TCM) for treating heart failure (HF) since ancient time. However, the active components and the potential anti-HF mechanism of VB remain unclear. In the current study, the major absorbed components and metabolites of VB after oral administration in rats were first collected from literatures. A total of 17 prototypes and 25 metabolites were gathered. Next, a feasible network-based pharmacological approach was developed and employed to explore the therapeutic mechanism of VB on HF based on the collected constituents. In total, 158 main targets were screened out and considered as effective players in ameliorating HF. Then, the VB components–main HF putative targets–main pathways network was established, clarifying the underlying biological process of VB on HF. More importantly, the main hubs were found to be highly enriched in adrenergic signalling in cardio-myocytes. After verified by molecular docking studies, four key targets (ATP1A1, GNAS, MAPK1 and PRKCA) and three potential active leading compounds (bufotalin, cinobufaginol and 19-oxo-bufalin) were identified, which may play critical roles in cardiac muscle contraction. This study demonstrated that the integrated strategy based on network pharmacology and molecular docking was helpful to uncover the synergistic mechanism of multiple constituents in TCM. PeerJ Inc. 2020-10-30 /pmc/articles/PMC7605218/ /pubmed/33194384 http://dx.doi.org/10.7717/peerj.10107 Text en ©2020 Ren et al. https://creativecommons.org/licenses/by/4.0/ This is an open access article distributed under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use, distribution, reproduction and adaptation in any medium and for any purpose provided that it is properly attributed. For attribution, the original author(s), title, publication source (PeerJ) and either DOI or URL of the article must be cited.
spellingShingle Bioinformatics
Ren, Wei
Luo, Zhiqiang
Pan, Fulu
Liu, Jiali
Sun, Qin
Luo, Gang
Wang, Raoqiong
Zhao, Haiyu
Bian, Baolin
Xiao, Xiao
Pu, Qingrong
Yang, Sijin
Yu, Guohua
Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure
title Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure
title_full Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure
title_fullStr Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure
title_full_unstemmed Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure
title_short Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure
title_sort integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in venenum bufonis for ameliorating heart failure
topic Bioinformatics
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7605218/
https://www.ncbi.nlm.nih.gov/pubmed/33194384
http://dx.doi.org/10.7717/peerj.10107
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