Cargando…

Virtual Screening Technique Used to Estimate the Mechanism of Adhatoda vasica Nees for the Treatment of Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking

Adhatoda vasica Nees (AVN) is commonly used to treat joint diseases such as rheumatoid arthritis (RA) in ethnic minority areas of China, especially in Tibetan and Dai areas, and its molecular mechanisms on RA still remain unclear. Network pharmacology, a novel strategy, utilizes bioinformatics to pr...

Descripción completa

Detalles Bibliográficos
Autores principales: Wang, Wenxiang, Zhang, Yunsen, Luo, Jie, Wang, Rushan, Tang, Ce, Zhang, Yi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Hindawi 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7542480/
https://www.ncbi.nlm.nih.gov/pubmed/33062015
http://dx.doi.org/10.1155/2020/5872980
_version_ 1783591559878410240
author Wang, Wenxiang
Zhang, Yunsen
Luo, Jie
Wang, Rushan
Tang, Ce
Zhang, Yi
author_facet Wang, Wenxiang
Zhang, Yunsen
Luo, Jie
Wang, Rushan
Tang, Ce
Zhang, Yi
author_sort Wang, Wenxiang
collection PubMed
description Adhatoda vasica Nees (AVN) is commonly used to treat joint diseases such as rheumatoid arthritis (RA) in ethnic minority areas of China, especially in Tibetan and Dai areas, and its molecular mechanisms on RA still remain unclear. Network pharmacology, a novel strategy, utilizes bioinformatics to predict and evaluate drug targets and interactions in disease. Here, network pharmacology was used to investigate the mechanism by which AVN acts in RA. The chemical compositions and functional targets of AVN were retrieved using the systematic pharmacological analysis platform PharmMapper. The targets of RA were queried through the DrugBank database. The protein-protein interaction network (PPI), Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses of key targets were constructed in the STRING database, and the network visualization analysis was performed in Cytoscape. Maestro 11.1, a type of professional software, was used for verifying prediction and analysis based on network pharmacology. By comparing the predicted target information with the targets of RA-related drugs, 25 potential targets may be related to the treatment of RA, among which MAPK1, TNF, DHODH, IL2, PTGS2, and JAK2 may be the main potential targets for the treatment of RA. Finally, the chemical components and potential target proteins were scored by molecular docking, and compared with the ligands of the protein, the prediction results of network pharmacology were preliminarily verified. The active ingredients and mechanism of AVN against RA were firstly investigated using network pharmacology. Additionally, this research provided a solid foundation for further experimental studies.
format Online
Article
Text
id pubmed-7542480
institution National Center for Biotechnology Information
language English
publishDate 2020
publisher Hindawi
record_format MEDLINE/PubMed
spelling pubmed-75424802020-10-13 Virtual Screening Technique Used to Estimate the Mechanism of Adhatoda vasica Nees for the Treatment of Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking Wang, Wenxiang Zhang, Yunsen Luo, Jie Wang, Rushan Tang, Ce Zhang, Yi Evid Based Complement Alternat Med Research Article Adhatoda vasica Nees (AVN) is commonly used to treat joint diseases such as rheumatoid arthritis (RA) in ethnic minority areas of China, especially in Tibetan and Dai areas, and its molecular mechanisms on RA still remain unclear. Network pharmacology, a novel strategy, utilizes bioinformatics to predict and evaluate drug targets and interactions in disease. Here, network pharmacology was used to investigate the mechanism by which AVN acts in RA. The chemical compositions and functional targets of AVN were retrieved using the systematic pharmacological analysis platform PharmMapper. The targets of RA were queried through the DrugBank database. The protein-protein interaction network (PPI), Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses of key targets were constructed in the STRING database, and the network visualization analysis was performed in Cytoscape. Maestro 11.1, a type of professional software, was used for verifying prediction and analysis based on network pharmacology. By comparing the predicted target information with the targets of RA-related drugs, 25 potential targets may be related to the treatment of RA, among which MAPK1, TNF, DHODH, IL2, PTGS2, and JAK2 may be the main potential targets for the treatment of RA. Finally, the chemical components and potential target proteins were scored by molecular docking, and compared with the ligands of the protein, the prediction results of network pharmacology were preliminarily verified. The active ingredients and mechanism of AVN against RA were firstly investigated using network pharmacology. Additionally, this research provided a solid foundation for further experimental studies. Hindawi 2020-09-29 /pmc/articles/PMC7542480/ /pubmed/33062015 http://dx.doi.org/10.1155/2020/5872980 Text en Copyright © 2020 Wenxiang Wang et al. https://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
Wang, Wenxiang
Zhang, Yunsen
Luo, Jie
Wang, Rushan
Tang, Ce
Zhang, Yi
Virtual Screening Technique Used to Estimate the Mechanism of Adhatoda vasica Nees for the Treatment of Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking
title Virtual Screening Technique Used to Estimate the Mechanism of Adhatoda vasica Nees for the Treatment of Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking
title_full Virtual Screening Technique Used to Estimate the Mechanism of Adhatoda vasica Nees for the Treatment of Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking
title_fullStr Virtual Screening Technique Used to Estimate the Mechanism of Adhatoda vasica Nees for the Treatment of Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking
title_full_unstemmed Virtual Screening Technique Used to Estimate the Mechanism of Adhatoda vasica Nees for the Treatment of Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking
title_short Virtual Screening Technique Used to Estimate the Mechanism of Adhatoda vasica Nees for the Treatment of Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking
title_sort virtual screening technique used to estimate the mechanism of adhatoda vasica nees for the treatment of rheumatoid arthritis based on network pharmacology and molecular docking
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7542480/
https://www.ncbi.nlm.nih.gov/pubmed/33062015
http://dx.doi.org/10.1155/2020/5872980
work_keys_str_mv AT wangwenxiang virtualscreeningtechniqueusedtoestimatethemechanismofadhatodavasicaneesforthetreatmentofrheumatoidarthritisbasedonnetworkpharmacologyandmoleculardocking
AT zhangyunsen virtualscreeningtechniqueusedtoestimatethemechanismofadhatodavasicaneesforthetreatmentofrheumatoidarthritisbasedonnetworkpharmacologyandmoleculardocking
AT luojie virtualscreeningtechniqueusedtoestimatethemechanismofadhatodavasicaneesforthetreatmentofrheumatoidarthritisbasedonnetworkpharmacologyandmoleculardocking
AT wangrushan virtualscreeningtechniqueusedtoestimatethemechanismofadhatodavasicaneesforthetreatmentofrheumatoidarthritisbasedonnetworkpharmacologyandmoleculardocking
AT tangce virtualscreeningtechniqueusedtoestimatethemechanismofadhatodavasicaneesforthetreatmentofrheumatoidarthritisbasedonnetworkpharmacologyandmoleculardocking
AT zhangyi virtualscreeningtechniqueusedtoestimatethemechanismofadhatodavasicaneesforthetreatmentofrheumatoidarthritisbasedonnetworkpharmacologyandmoleculardocking