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

• DOI: 10.1016/j.jsps.2023.101802
• Publication Date: 2023-09-28T21:13:12Z
• Authors: Mubarak A. Alamri; Muhammad Tahir ul...
• Keywords: KEGG; Systems pharmacology; Docking (animal); Chemical library

Inflammation is a nonspecific immune response against injury caused by harmful agent that strives to restore tissue function and homeostasis. Dodonaea angustifolia L.f. (Sapindaceae) medium-sized shrub used treat variety of diseases in traditional medicine. In the current study, integrated network-pharmacology molecular docking approaches were identify active constituents, their possible targets, signaling pathways, anti-inflammatory effects flavonoids from D.angustifolia. D. ingredients acquired Indian Medicinal Plants, Phytochemistry Therapeutics (IMPPAT), Traditional Chinese Medicine System Pharmacology (TCMSP) databases. The screening included ten most prevalent components, SwissTargetPrediction database was utilized anticipate targets these compounds. Anti-inflammatory genes found using GeneCards database. 175 overlapping discovered as prospective targets. Gene Ontology Kyoto Encyclopedia Genes Genomes (KEGG) enrichment analysis revealed overlapped closely related major pathogenic processes linked inflammation, such organonitrogen compound, protein kinase activity, phosphotransferase pI3k-Akt pathway, metabolic chemical carcinogenesis. Compound-target-pathway, protein-protein interaction networks 6-Methoxykaempferol 5-Hydroxy-7,8 dimethoxyflavone key compounds, AKT1, VEGFA, EGFR Furthermore, followed dynamic (MD) simulation with core proteins fully complemented binding affinity compounds indicated stable complexes at docked site. These findings reveal 's multi-target, multi-compound, multi-pathway strategies inflammation. Our study paved way for further research into mechanism developing -based natural products alternative therapies