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Integrated Strategy From In Vitro, In Situ, In Vivo to In Silico for Predicting Active Constituents and Exploring Molecular Mechanisms of Tongfengding Capsule for Treating Gout by Inhibiting Inflammatory Responses

The study of screening active constituents from traditional Chinese medicine (TCM) is important for explicating the mechanism of action of TCM and further evaluating the safety and efficacy effectively. However, detecting and identifying the active constituents from complicated biological samples st...

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Autores principales: Yang, Wenning, Jiang, Xiaoquan, Liu, Jingtong, Qi, Dongying, Luo, Zhiqiang, Yu, Guohua, Li, Xueyan, Sen, Muli, Chen, Hongjiao, Liu, Wei, Liu, Yang, Wang, Guopeng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8666879/
https://www.ncbi.nlm.nih.gov/pubmed/34912220
http://dx.doi.org/10.3389/fphar.2021.759157
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author Yang, Wenning
Jiang, Xiaoquan
Liu, Jingtong
Qi, Dongying
Luo, Zhiqiang
Yu, Guohua
Li, Xueyan
Sen, Muli
Chen, Hongjiao
Liu, Wei
Liu, Yang
Wang, Guopeng
author_facet Yang, Wenning
Jiang, Xiaoquan
Liu, Jingtong
Qi, Dongying
Luo, Zhiqiang
Yu, Guohua
Li, Xueyan
Sen, Muli
Chen, Hongjiao
Liu, Wei
Liu, Yang
Wang, Guopeng
author_sort Yang, Wenning
collection PubMed
description The study of screening active constituents from traditional Chinese medicine (TCM) is important for explicating the mechanism of action of TCM and further evaluating the safety and efficacy effectively. However, detecting and identifying the active constituents from complicated biological samples still remain a challenge. Here, a practical, quick, and novel integrated strategy from in vitro, in situ, in vivo to in silico for rapidly screening the active constituents was developed. Firstly, the chemical profile of TCM in vitro was identified using UPLC-Q Exactive-Orbitrap HRMS. Secondly, the in situ intestinal perfusion with venous sampling (IPVS) method was used to investigate the intestinal absorption components. Thirdly, after intragastric administration of the TCM extract, the in vivo absorbed prototype components were detected and identified. Finally, the target network pharmacology approach was applied to explore the potential targets and possible mechanisms of the absorbed components from TCM. The reliability and availability of this approach was demonstrated using Tongfengding capsule (TFDC) as an example of herbal medicine. A total of 141 compounds were detected and identified in TFDC, and among them, 64 components were absorbed into the plasma. Then, a total of 35 absorbed bioactive components and 50 related targets shared commonly by compounds and gout were integrated via target network pharmacology analysis. Ultimately, the effects of the absorbed components on metabolism pathways were verified by experiments. These results demonstrated that this original method may provide a practical tool for screening bioactive compounds from TCM treating particular diseases. Furthermore, it also can clarify the potential mechanism of action of TCM and rationalize the application of TFDC as an effective herbal therapy for gout.
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spelling pubmed-86668792021-12-14 Integrated Strategy From In Vitro, In Situ, In Vivo to In Silico for Predicting Active Constituents and Exploring Molecular Mechanisms of Tongfengding Capsule for Treating Gout by Inhibiting Inflammatory Responses Yang, Wenning Jiang, Xiaoquan Liu, Jingtong Qi, Dongying Luo, Zhiqiang Yu, Guohua Li, Xueyan Sen, Muli Chen, Hongjiao Liu, Wei Liu, Yang Wang, Guopeng Front Pharmacol Pharmacology The study of screening active constituents from traditional Chinese medicine (TCM) is important for explicating the mechanism of action of TCM and further evaluating the safety and efficacy effectively. However, detecting and identifying the active constituents from complicated biological samples still remain a challenge. Here, a practical, quick, and novel integrated strategy from in vitro, in situ, in vivo to in silico for rapidly screening the active constituents was developed. Firstly, the chemical profile of TCM in vitro was identified using UPLC-Q Exactive-Orbitrap HRMS. Secondly, the in situ intestinal perfusion with venous sampling (IPVS) method was used to investigate the intestinal absorption components. Thirdly, after intragastric administration of the TCM extract, the in vivo absorbed prototype components were detected and identified. Finally, the target network pharmacology approach was applied to explore the potential targets and possible mechanisms of the absorbed components from TCM. The reliability and availability of this approach was demonstrated using Tongfengding capsule (TFDC) as an example of herbal medicine. A total of 141 compounds were detected and identified in TFDC, and among them, 64 components were absorbed into the plasma. Then, a total of 35 absorbed bioactive components and 50 related targets shared commonly by compounds and gout were integrated via target network pharmacology analysis. Ultimately, the effects of the absorbed components on metabolism pathways were verified by experiments. These results demonstrated that this original method may provide a practical tool for screening bioactive compounds from TCM treating particular diseases. Furthermore, it also can clarify the potential mechanism of action of TCM and rationalize the application of TFDC as an effective herbal therapy for gout. Frontiers Media S.A. 2021-11-29 /pmc/articles/PMC8666879/ /pubmed/34912220 http://dx.doi.org/10.3389/fphar.2021.759157 Text en Copyright © 2021 Yang, Jiang, Liu, Qi, Luo, Yu, Li, Sen, Chen, Liu, Liu and Wang. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Pharmacology
Yang, Wenning
Jiang, Xiaoquan
Liu, Jingtong
Qi, Dongying
Luo, Zhiqiang
Yu, Guohua
Li, Xueyan
Sen, Muli
Chen, Hongjiao
Liu, Wei
Liu, Yang
Wang, Guopeng
Integrated Strategy From In Vitro, In Situ, In Vivo to In Silico for Predicting Active Constituents and Exploring Molecular Mechanisms of Tongfengding Capsule for Treating Gout by Inhibiting Inflammatory Responses
title Integrated Strategy From In Vitro, In Situ, In Vivo to In Silico for Predicting Active Constituents and Exploring Molecular Mechanisms of Tongfengding Capsule for Treating Gout by Inhibiting Inflammatory Responses
title_full Integrated Strategy From In Vitro, In Situ, In Vivo to In Silico for Predicting Active Constituents and Exploring Molecular Mechanisms of Tongfengding Capsule for Treating Gout by Inhibiting Inflammatory Responses
title_fullStr Integrated Strategy From In Vitro, In Situ, In Vivo to In Silico for Predicting Active Constituents and Exploring Molecular Mechanisms of Tongfengding Capsule for Treating Gout by Inhibiting Inflammatory Responses
title_full_unstemmed Integrated Strategy From In Vitro, In Situ, In Vivo to In Silico for Predicting Active Constituents and Exploring Molecular Mechanisms of Tongfengding Capsule for Treating Gout by Inhibiting Inflammatory Responses
title_short Integrated Strategy From In Vitro, In Situ, In Vivo to In Silico for Predicting Active Constituents and Exploring Molecular Mechanisms of Tongfengding Capsule for Treating Gout by Inhibiting Inflammatory Responses
title_sort integrated strategy from in vitro, in situ, in vivo to in silico for predicting active constituents and exploring molecular mechanisms of tongfengding capsule for treating gout by inhibiting inflammatory responses
topic Pharmacology
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8666879/
https://www.ncbi.nlm.nih.gov/pubmed/34912220
http://dx.doi.org/10.3389/fphar.2021.759157
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