Abstract / Summary
Abstract Cardiovascular and inflammatory diseases remain the leading causes of global morbidity and mortality. To identify potential therapeutic candidates for these complex conditions, this study employs an integrative network pharmacology and in silico approach to evaluate bioactive phytochemicals derived from Allium odorum L., Xanthoxylum acanthopodium DC., Elsholtzia griffithii Hook.f, Ocimum canum L., and Allium ascalonicum L. From compounds initially identified via gas chromatography, 23 terpenes and 8 terpenoids were selected for investigation. Utilizing SwissTargetPrediction, PharmMapper, BindingDB, and the STITCH database, 113 unique target genes were successfully mapped to 31 of these bioactive compounds. The resulting compound-target network, evaluated via network analyzer, comprised 71 nodes and 134 edges. A protein-protein interaction (PPI) network was constructed from the STRING database for 41 target genes and analyzed using the CytoHubba plugin in Cytoscape. Degree-based topological analysis identified 10 key hub genes, ALB, CASP3, TP53, MAPK14, ESR1, MAPK1, APP, NOS3, MAPK8, and PPARG, that are critically implicated in cardiovascular and inflammatory pathways. Subsequent molecular docking analysis confirmed strong binding affinities between top-ranked bioactive ingredients, particularly the terpene α-bisabolene and the terpenoid geranyl acetate, and these core hub targets. These findings underscore the utility of network pharmacology in elucidating the multitarget mechanisms of plant-derived compounds, offering a strong computational foundation for discovering and converting novel therapeutic interventions for cardiovascular and inflammatory diseases.