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Network pharmacology based virtual screening of Flavonoids from Dodonea angustifolia and the molecular mechanism against inflammation

Inflammation is a nonspecific immune response against injury caused by a harmful agent that strives to restore tissue function and homeostasis. Dodonaea angustifolia L.f. (Sapindaceae) is a medium-sized shrub used to treat a variety of diseases in traditional medicine. In the current study, integrat...

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Autores principales: Alamri, Mubarak A., Tahir ul Qamar, Muhammad
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10563060/
https://www.ncbi.nlm.nih.gov/pubmed/37822694
http://dx.doi.org/10.1016/j.jsps.2023.101802
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author Alamri, Mubarak A.
Tahir ul Qamar, Muhammad
author_facet Alamri, Mubarak A.
Tahir ul Qamar, Muhammad
author_sort Alamri, Mubarak A.
collection PubMed
description Inflammation is a nonspecific immune response against injury caused by a harmful agent that strives to restore tissue function and homeostasis. Dodonaea angustifolia L.f. (Sapindaceae) is a medium-sized shrub used to treat a variety of diseases in traditional medicine. In the current study, integrated network-pharmacology and molecular docking approaches were used to identify the active constituents, their possible targets, signaling pathways, and anti-inflammatory effects of flavonoids from D.angustifolia. D. angustifolia active ingredients were acquired from the Indian Medicinal Plants, Phytochemistry and Therapeutics (IMPPAT), and Traditional Chinese Medicine System Pharmacology (TCMSP) databases. The screening included the ten most prevalent D. angustifolia components, and the SwissTargetPrediction database was utilized to anticipate the targets of these compounds. Anti-inflammatory genes were found using the GeneCards database. The 175 overlapping genes were discovered as prospective D. angustifolia anti-inflammatory targets. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis revealed that the overlapped targets were closely related to the major pathogenic processes linked to inflammation, such as response to organonitrogen compound, protein kinase activity, phosphotransferase activity, pI3k-Akt signaling pathway, metabolic pathways, and chemical carcinogenesis. Compound–target–pathway, and protein–protein interaction networks revealed 6-Methoxykaempferol and 5-Hydroxy-7,8 dimethoxyflavone as key compounds, and AKT1, VEGFA, and EGFR as key targets. Furthermore, molecular docking followed by molecular dynamic (MD) simulation of D. angustifolia active ingredients with core proteins fully complemented the binding affinity of these compounds and indicated stable complexes at the docked site. These findings reveal D. angustifolia 's multi-target, multi-compound, and multi-pathway strategies against inflammation. Our study paved the way for further research into the mechanism for developing D. angustifolia -based natural products as alternative therapies for inflammation.
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spelling pubmed-105630602023-10-11 Network pharmacology based virtual screening of Flavonoids from Dodonea angustifolia and the molecular mechanism against inflammation Alamri, Mubarak A. Tahir ul Qamar, Muhammad Saudi Pharm J Original Article Inflammation is a nonspecific immune response against injury caused by a harmful agent that strives to restore tissue function and homeostasis. Dodonaea angustifolia L.f. (Sapindaceae) is a medium-sized shrub used to treat a variety of diseases in traditional medicine. In the current study, integrated network-pharmacology and molecular docking approaches were used to identify the active constituents, their possible targets, signaling pathways, and anti-inflammatory effects of flavonoids from D.angustifolia. D. angustifolia active ingredients were acquired from the Indian Medicinal Plants, Phytochemistry and Therapeutics (IMPPAT), and Traditional Chinese Medicine System Pharmacology (TCMSP) databases. The screening included the ten most prevalent D. angustifolia components, and the SwissTargetPrediction database was utilized to anticipate the targets of these compounds. Anti-inflammatory genes were found using the GeneCards database. The 175 overlapping genes were discovered as prospective D. angustifolia anti-inflammatory targets. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis revealed that the overlapped targets were closely related to the major pathogenic processes linked to inflammation, such as response to organonitrogen compound, protein kinase activity, phosphotransferase activity, pI3k-Akt signaling pathway, metabolic pathways, and chemical carcinogenesis. Compound–target–pathway, and protein–protein interaction networks revealed 6-Methoxykaempferol and 5-Hydroxy-7,8 dimethoxyflavone as key compounds, and AKT1, VEGFA, and EGFR as key targets. Furthermore, molecular docking followed by molecular dynamic (MD) simulation of D. angustifolia active ingredients with core proteins fully complemented the binding affinity of these compounds and indicated stable complexes at the docked site. These findings reveal D. angustifolia 's multi-target, multi-compound, and multi-pathway strategies against inflammation. Our study paved the way for further research into the mechanism for developing D. angustifolia -based natural products as alternative therapies for inflammation. Elsevier 2023-11 2023-09-28 /pmc/articles/PMC10563060/ /pubmed/37822694 http://dx.doi.org/10.1016/j.jsps.2023.101802 Text en © 2023 The Author(s) https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Original Article
Alamri, Mubarak A.
Tahir ul Qamar, Muhammad
Network pharmacology based virtual screening of Flavonoids from Dodonea angustifolia and the molecular mechanism against inflammation
title Network pharmacology based virtual screening of Flavonoids from Dodonea angustifolia and the molecular mechanism against inflammation
title_full Network pharmacology based virtual screening of Flavonoids from Dodonea angustifolia and the molecular mechanism against inflammation
title_fullStr Network pharmacology based virtual screening of Flavonoids from Dodonea angustifolia and the molecular mechanism against inflammation
title_full_unstemmed Network pharmacology based virtual screening of Flavonoids from Dodonea angustifolia and the molecular mechanism against inflammation
title_short Network pharmacology based virtual screening of Flavonoids from Dodonea angustifolia and the molecular mechanism against inflammation
title_sort network pharmacology based virtual screening of flavonoids from dodonea angustifolia and the molecular mechanism against inflammation
topic Original Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10563060/
https://www.ncbi.nlm.nih.gov/pubmed/37822694
http://dx.doi.org/10.1016/j.jsps.2023.101802
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