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Network Pharmacology- and Molecular Docking-Based Identification of Potential Phytocompounds from Argyreia capitiformis in the Treatment of Inflammation

The methanolic extract of Argyreia capitiformis stem was examined for anti-inflammatory activities following network pharmacology analysis and molecular docking study. Based on gas chromatography-mass spectrometry (GC-MS) analysis, 49 compounds were identified from the methanolic extract of A. capit...

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Autores principales: Obaidullah, Ahmad J., Alanazi, Mohammed M., Alsaif, Nawaf A., Alanazi, Ashwag S., Albassam, Hussam, AZ, Alanazi, Alwassil, Osama I., Alqahtani, Ali M., Tareq, Abu Montakim
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Hindawi 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8820870/
https://www.ncbi.nlm.nih.gov/pubmed/35140801
http://dx.doi.org/10.1155/2022/8037488
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author Obaidullah, Ahmad J.
Alanazi, Mohammed M.
Alsaif, Nawaf A.
Alanazi, Ashwag S.
Albassam, Hussam
AZ, Alanazi
Alwassil, Osama I.
Alqahtani, Ali M.
Tareq, Abu Montakim
author_facet Obaidullah, Ahmad J.
Alanazi, Mohammed M.
Alsaif, Nawaf A.
Alanazi, Ashwag S.
Albassam, Hussam
AZ, Alanazi
Alwassil, Osama I.
Alqahtani, Ali M.
Tareq, Abu Montakim
author_sort Obaidullah, Ahmad J.
collection PubMed
description The methanolic extract of Argyreia capitiformis stem was examined for anti-inflammatory activities following network pharmacology analysis and molecular docking study. Based on gas chromatography-mass spectrometry (GC-MS) analysis, 49 compounds were identified from the methanolic extract of A. capitiformis stem. A network pharmacology analysis was conducted against the identified compounds, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis and Gene Ontology analysis of biological processes and molecular functions were performed. Six proteins (IL1R1, IRAK4, MYD88, TIRAP, TLR4, and TRAF6) were identified from the KEGG pathway analysis and subjected to molecular docking study. Additionally, six best ligand efficiency compounds and positive control (aspirin) from each protein were evaluated for their stability using the molecular dynamics simulation study. Our study suggested that IL1R1, IRAK4, MYD88, TIRAP, TLR4, and TRAF6 proteins may be targeted by compounds in the methanolic extract of A. capitiformis stem to provide anti-inflammatory effects.
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spelling pubmed-88208702022-02-08 Network Pharmacology- and Molecular Docking-Based Identification of Potential Phytocompounds from Argyreia capitiformis in the Treatment of Inflammation Obaidullah, Ahmad J. Alanazi, Mohammed M. Alsaif, Nawaf A. Alanazi, Ashwag S. Albassam, Hussam AZ, Alanazi Alwassil, Osama I. Alqahtani, Ali M. Tareq, Abu Montakim Evid Based Complement Alternat Med Research Article The methanolic extract of Argyreia capitiformis stem was examined for anti-inflammatory activities following network pharmacology analysis and molecular docking study. Based on gas chromatography-mass spectrometry (GC-MS) analysis, 49 compounds were identified from the methanolic extract of A. capitiformis stem. A network pharmacology analysis was conducted against the identified compounds, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis and Gene Ontology analysis of biological processes and molecular functions were performed. Six proteins (IL1R1, IRAK4, MYD88, TIRAP, TLR4, and TRAF6) were identified from the KEGG pathway analysis and subjected to molecular docking study. Additionally, six best ligand efficiency compounds and positive control (aspirin) from each protein were evaluated for their stability using the molecular dynamics simulation study. Our study suggested that IL1R1, IRAK4, MYD88, TIRAP, TLR4, and TRAF6 proteins may be targeted by compounds in the methanolic extract of A. capitiformis stem to provide anti-inflammatory effects. Hindawi 2022-01-31 /pmc/articles/PMC8820870/ /pubmed/35140801 http://dx.doi.org/10.1155/2022/8037488 Text en Copyright © 2022 Ahmad J. Obaidullah 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
Obaidullah, Ahmad J.
Alanazi, Mohammed M.
Alsaif, Nawaf A.
Alanazi, Ashwag S.
Albassam, Hussam
AZ, Alanazi
Alwassil, Osama I.
Alqahtani, Ali M.
Tareq, Abu Montakim
Network Pharmacology- and Molecular Docking-Based Identification of Potential Phytocompounds from Argyreia capitiformis in the Treatment of Inflammation
title Network Pharmacology- and Molecular Docking-Based Identification of Potential Phytocompounds from Argyreia capitiformis in the Treatment of Inflammation
title_full Network Pharmacology- and Molecular Docking-Based Identification of Potential Phytocompounds from Argyreia capitiformis in the Treatment of Inflammation
title_fullStr Network Pharmacology- and Molecular Docking-Based Identification of Potential Phytocompounds from Argyreia capitiformis in the Treatment of Inflammation
title_full_unstemmed Network Pharmacology- and Molecular Docking-Based Identification of Potential Phytocompounds from Argyreia capitiformis in the Treatment of Inflammation
title_short Network Pharmacology- and Molecular Docking-Based Identification of Potential Phytocompounds from Argyreia capitiformis in the Treatment of Inflammation
title_sort network pharmacology- and molecular docking-based identification of potential phytocompounds from argyreia capitiformis in the treatment of inflammation
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8820870/
https://www.ncbi.nlm.nih.gov/pubmed/35140801
http://dx.doi.org/10.1155/2022/8037488
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