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Discussion on the molecular mechanism of Duhuo Jisheng decoction in treating osteoarthritis based on network pharmacology and molecular docking

In this study, network pharmacology and molecular docking technology were used to explore the molecular mechanisms of the Duhuo Jisheng decoction in the treatment of osteoarthritis (OA). The chemical composition of the prescriptions was obtained from the traditional Chinese medicine systems pharmaco...

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Autores principales: Yang, Liu, Zheng, Senwang, Hou, Ajiao, Wang, Song, Zhang, Jiaxu, Yu, Huan, Wang, Xuejiao, Lan, Wei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Lippincott Williams & Wilkins 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9592334/
https://www.ncbi.nlm.nih.gov/pubmed/36281111
http://dx.doi.org/10.1097/MD.0000000000031009
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author Yang, Liu
Zheng, Senwang
Hou, Ajiao
Wang, Song
Zhang, Jiaxu
Yu, Huan
Wang, Xuejiao
Lan, Wei
author_facet Yang, Liu
Zheng, Senwang
Hou, Ajiao
Wang, Song
Zhang, Jiaxu
Yu, Huan
Wang, Xuejiao
Lan, Wei
author_sort Yang, Liu
collection PubMed
description In this study, network pharmacology and molecular docking technology were used to explore the molecular mechanisms of the Duhuo Jisheng decoction in the treatment of osteoarthritis (OA). The chemical composition of the prescriptions was obtained from the traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP) database and the retrieved literature. Targets for the active ingredients were obtained using TCMSP and the Swiss Target Prediction Database. Disease targets were obtained from GeneCards and DisGeNET databases. The online tool, Venny, was used to obtain common targets for drugs and diseases. Protein-protein interactions (PPI) between common targets were analyzed using the search tool for the retrieval of interacting genes/proteins (STRING) database. Common targets were analyzed for gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment using the database for annotation, visualization and integrated discovery (DAVID) database. Molecular docking of the first 10 targets and first 10 components was verified using AutoDock Tools software, and the docking diagram was visualized using PyMOL software. After screening, 210 chemical components of the Duhuo Jisheng decoction (DHJSD) were identified. The 253 common targets of drugs and diseases were combined by eliminating repeat values. Based on PPI network analysis, the top ten targets were SRC, STAT3, MAPK3, MAPK1, RELA, PIK3R1, HSP90AA1, TP53, EP300, and AKT1. KEGG analysis showed that DHJSD could regulate the HIF-1, PI3K-Akt, and JAK-STAT signaling pathways. The biological processes involved include inflammatory reactions, the negative regulation of apoptosis, and the positive regulation of cell proliferation. Molecular docking results showed that all targets, except the RELA protein, showed good binding to the compounds, indicating that the 10 components might exert therapeutic effects by binding to the above targets. DHJSD can treat OA by regulating the HIF-1, PI3K-Akt, and JAK-STAT signaling pathways. The proteins involved were SRC, STAT3, MAPK3, MAPK1, and PIK3R1. In this study, network pharmacology was used to predict the mechanism of DHJSD in OA treatment, which was verified by molecular docking to provide experimental research ideas and scientific basis for OA treatment.
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spelling pubmed-95923342022-10-25 Discussion on the molecular mechanism of Duhuo Jisheng decoction in treating osteoarthritis based on network pharmacology and molecular docking Yang, Liu Zheng, Senwang Hou, Ajiao Wang, Song Zhang, Jiaxu Yu, Huan Wang, Xuejiao Lan, Wei Medicine (Baltimore) 3700 In this study, network pharmacology and molecular docking technology were used to explore the molecular mechanisms of the Duhuo Jisheng decoction in the treatment of osteoarthritis (OA). The chemical composition of the prescriptions was obtained from the traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP) database and the retrieved literature. Targets for the active ingredients were obtained using TCMSP and the Swiss Target Prediction Database. Disease targets were obtained from GeneCards and DisGeNET databases. The online tool, Venny, was used to obtain common targets for drugs and diseases. Protein-protein interactions (PPI) between common targets were analyzed using the search tool for the retrieval of interacting genes/proteins (STRING) database. Common targets were analyzed for gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment using the database for annotation, visualization and integrated discovery (DAVID) database. Molecular docking of the first 10 targets and first 10 components was verified using AutoDock Tools software, and the docking diagram was visualized using PyMOL software. After screening, 210 chemical components of the Duhuo Jisheng decoction (DHJSD) were identified. The 253 common targets of drugs and diseases were combined by eliminating repeat values. Based on PPI network analysis, the top ten targets were SRC, STAT3, MAPK3, MAPK1, RELA, PIK3R1, HSP90AA1, TP53, EP300, and AKT1. KEGG analysis showed that DHJSD could regulate the HIF-1, PI3K-Akt, and JAK-STAT signaling pathways. The biological processes involved include inflammatory reactions, the negative regulation of apoptosis, and the positive regulation of cell proliferation. Molecular docking results showed that all targets, except the RELA protein, showed good binding to the compounds, indicating that the 10 components might exert therapeutic effects by binding to the above targets. DHJSD can treat OA by regulating the HIF-1, PI3K-Akt, and JAK-STAT signaling pathways. The proteins involved were SRC, STAT3, MAPK3, MAPK1, and PIK3R1. In this study, network pharmacology was used to predict the mechanism of DHJSD in OA treatment, which was verified by molecular docking to provide experimental research ideas and scientific basis for OA treatment. Lippincott Williams & Wilkins 2022-10-21 /pmc/articles/PMC9592334/ /pubmed/36281111 http://dx.doi.org/10.1097/MD.0000000000031009 Text en Copyright © 2022 the Author(s). Published by Wolters Kluwer Health, Inc. https://creativecommons.org/licenses/by-nc/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution-Non Commercial License 4.0 (CCBY-NC) (https://creativecommons.org/licenses/by-nc/4.0/) , where it is permissible to download, share, remix, transform, and buildup the work provided it is properly cited. The work cannot be used commercially without permission from the journal.
spellingShingle 3700
Yang, Liu
Zheng, Senwang
Hou, Ajiao
Wang, Song
Zhang, Jiaxu
Yu, Huan
Wang, Xuejiao
Lan, Wei
Discussion on the molecular mechanism of Duhuo Jisheng decoction in treating osteoarthritis based on network pharmacology and molecular docking
title Discussion on the molecular mechanism of Duhuo Jisheng decoction in treating osteoarthritis based on network pharmacology and molecular docking
title_full Discussion on the molecular mechanism of Duhuo Jisheng decoction in treating osteoarthritis based on network pharmacology and molecular docking
title_fullStr Discussion on the molecular mechanism of Duhuo Jisheng decoction in treating osteoarthritis based on network pharmacology and molecular docking
title_full_unstemmed Discussion on the molecular mechanism of Duhuo Jisheng decoction in treating osteoarthritis based on network pharmacology and molecular docking
title_short Discussion on the molecular mechanism of Duhuo Jisheng decoction in treating osteoarthritis based on network pharmacology and molecular docking
title_sort discussion on the molecular mechanism of duhuo jisheng decoction in treating osteoarthritis based on network pharmacology and molecular docking
topic 3700
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9592334/
https://www.ncbi.nlm.nih.gov/pubmed/36281111
http://dx.doi.org/10.1097/MD.0000000000031009
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