Cargando…

Potential molecular mechanisms of Ermiao san in the treatment of hyperuricemia and gout based on network pharmacology with molecular docking

A network pharmacology integrated molecular docking strategy was used to predict the underlying molecular mechanism of Ermiao san in the treatment of hyperuricemia and gout. Traditional Chinese medicine systems pharmacology (TCMSP) database and analysis platform were used to screen out the active co...

Descripción completa

Detalles Bibliográficos
Autores principales: Geng, Yin-Hong, Yan, Jia-Hui, Han, Liang, Chen, Zhe, Tu, Sheng-Hao, Zhang, Lin-Qi, Song, Chun-Dong, Duan, Feng-Yang, Liu, Ya-Fei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Lippincott Williams & Wilkins 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9478232/
https://www.ncbi.nlm.nih.gov/pubmed/36123941
http://dx.doi.org/10.1097/MD.0000000000030525
_version_ 1784790523674886144
author Geng, Yin-Hong
Yan, Jia-Hui
Han, Liang
Chen, Zhe
Tu, Sheng-Hao
Zhang, Lin-Qi
Song, Chun-Dong
Duan, Feng-Yang
Liu, Ya-Fei
author_facet Geng, Yin-Hong
Yan, Jia-Hui
Han, Liang
Chen, Zhe
Tu, Sheng-Hao
Zhang, Lin-Qi
Song, Chun-Dong
Duan, Feng-Yang
Liu, Ya-Fei
author_sort Geng, Yin-Hong
collection PubMed
description A network pharmacology integrated molecular docking strategy was used to predict the underlying molecular mechanism of Ermiao san in the treatment of hyperuricemia and gout. Traditional Chinese medicine systems pharmacology (TCMSP) database and analysis platform were used to screen out the active compounds and their targets of Ermiao san. The disease target genes related to hyperuricemia (HUA) and gout were obtained by searching CTD, DisGeNET, DrugBank, GeneCards, OMIM, TTD, and PharmGKB databases with “Hyperuricemia” and “Gout” as keywords, respectively. The potential targets of Ermiao san in the treatment of HUA and gout were screened through a Venn diagram. The protein–protein interaction network was constructed using Cytoscape software. Gene ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analyses were then conducted. Finally, some compounds and core targets were selected for molecular docking verification by Autodock Vina and Pymol software. Forty-six active compounds, such as quercetin, wogonin and beta-sitosterol, etc were identified. Ermiao san plays a therapeutic role in HUA and gout regulating various biological processes, cellular compounds, and molecular functions. The core targets of Ermiao san for treating HUA and gout are AT1 (namely Protein Kinase Bα), interleukin-1 beta, prostaglandin-endoperoxide synthase 2, JUN, etc. And the key pathways are nuclear factor-κB, interleukin-17 and tumor necrosis factor. The results of molecular docking analyses suggested that active compounds of Ermiao san could bind well to the core protein receptors. Ermiao san has a synergistic mechanism of multiple compounds, multiple targets, and multiple pathways in the treatment of HUA and gout, which provides a good theoretical basis for the clinical application.
format Online
Article
Text
id pubmed-9478232
institution National Center for Biotechnology Information
language English
publishDate 2022
publisher Lippincott Williams & Wilkins
record_format MEDLINE/PubMed
spelling pubmed-94782322022-09-19 Potential molecular mechanisms of Ermiao san in the treatment of hyperuricemia and gout based on network pharmacology with molecular docking Geng, Yin-Hong Yan, Jia-Hui Han, Liang Chen, Zhe Tu, Sheng-Hao Zhang, Lin-Qi Song, Chun-Dong Duan, Feng-Yang Liu, Ya-Fei Medicine (Baltimore) Research Article A network pharmacology integrated molecular docking strategy was used to predict the underlying molecular mechanism of Ermiao san in the treatment of hyperuricemia and gout. Traditional Chinese medicine systems pharmacology (TCMSP) database and analysis platform were used to screen out the active compounds and their targets of Ermiao san. The disease target genes related to hyperuricemia (HUA) and gout were obtained by searching CTD, DisGeNET, DrugBank, GeneCards, OMIM, TTD, and PharmGKB databases with “Hyperuricemia” and “Gout” as keywords, respectively. The potential targets of Ermiao san in the treatment of HUA and gout were screened through a Venn diagram. The protein–protein interaction network was constructed using Cytoscape software. Gene ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analyses were then conducted. Finally, some compounds and core targets were selected for molecular docking verification by Autodock Vina and Pymol software. Forty-six active compounds, such as quercetin, wogonin and beta-sitosterol, etc were identified. Ermiao san plays a therapeutic role in HUA and gout regulating various biological processes, cellular compounds, and molecular functions. The core targets of Ermiao san for treating HUA and gout are AT1 (namely Protein Kinase Bα), interleukin-1 beta, prostaglandin-endoperoxide synthase 2, JUN, etc. And the key pathways are nuclear factor-κB, interleukin-17 and tumor necrosis factor. The results of molecular docking analyses suggested that active compounds of Ermiao san could bind well to the core protein receptors. Ermiao san has a synergistic mechanism of multiple compounds, multiple targets, and multiple pathways in the treatment of HUA and gout, which provides a good theoretical basis for the clinical application. Lippincott Williams & Wilkins 2022-09-16 /pmc/articles/PMC9478232/ /pubmed/36123941 http://dx.doi.org/10.1097/MD.0000000000030525 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 Research Article
Geng, Yin-Hong
Yan, Jia-Hui
Han, Liang
Chen, Zhe
Tu, Sheng-Hao
Zhang, Lin-Qi
Song, Chun-Dong
Duan, Feng-Yang
Liu, Ya-Fei
Potential molecular mechanisms of Ermiao san in the treatment of hyperuricemia and gout based on network pharmacology with molecular docking
title Potential molecular mechanisms of Ermiao san in the treatment of hyperuricemia and gout based on network pharmacology with molecular docking
title_full Potential molecular mechanisms of Ermiao san in the treatment of hyperuricemia and gout based on network pharmacology with molecular docking
title_fullStr Potential molecular mechanisms of Ermiao san in the treatment of hyperuricemia and gout based on network pharmacology with molecular docking
title_full_unstemmed Potential molecular mechanisms of Ermiao san in the treatment of hyperuricemia and gout based on network pharmacology with molecular docking
title_short Potential molecular mechanisms of Ermiao san in the treatment of hyperuricemia and gout based on network pharmacology with molecular docking
title_sort potential molecular mechanisms of ermiao san in the treatment of hyperuricemia and gout based on network pharmacology with molecular docking
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9478232/
https://www.ncbi.nlm.nih.gov/pubmed/36123941
http://dx.doi.org/10.1097/MD.0000000000030525
work_keys_str_mv AT gengyinhong potentialmolecularmechanismsofermiaosaninthetreatmentofhyperuricemiaandgoutbasedonnetworkpharmacologywithmoleculardocking
AT yanjiahui potentialmolecularmechanismsofermiaosaninthetreatmentofhyperuricemiaandgoutbasedonnetworkpharmacologywithmoleculardocking
AT hanliang potentialmolecularmechanismsofermiaosaninthetreatmentofhyperuricemiaandgoutbasedonnetworkpharmacologywithmoleculardocking
AT chenzhe potentialmolecularmechanismsofermiaosaninthetreatmentofhyperuricemiaandgoutbasedonnetworkpharmacologywithmoleculardocking
AT tushenghao potentialmolecularmechanismsofermiaosaninthetreatmentofhyperuricemiaandgoutbasedonnetworkpharmacologywithmoleculardocking
AT zhanglinqi potentialmolecularmechanismsofermiaosaninthetreatmentofhyperuricemiaandgoutbasedonnetworkpharmacologywithmoleculardocking
AT songchundong potentialmolecularmechanismsofermiaosaninthetreatmentofhyperuricemiaandgoutbasedonnetworkpharmacologywithmoleculardocking
AT duanfengyang potentialmolecularmechanismsofermiaosaninthetreatmentofhyperuricemiaandgoutbasedonnetworkpharmacologywithmoleculardocking
AT liuyafei potentialmolecularmechanismsofermiaosaninthetreatmentofhyperuricemiaandgoutbasedonnetworkpharmacologywithmoleculardocking